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[ CAS No. 77128-73-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 77128-73-5
Chemical Structure| 77128-73-5
Structure of 77128-73-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 77128-73-5 ]

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Product Details of [ 77128-73-5 ]

CAS No. :77128-73-5 MDL No. :MFCD00151938
Formula : C25H23NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :GBROUWPNYVBLFO-QHCPKHFHSA-N
M.W : 401.45 Pubchem ID :978356
Synonyms :
Chemical Name :(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-3-phenylpropanoic acid

Calculated chemistry of [ 77128-73-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.2
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 114.56
TPSA : 66.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.94
Log Po/w (XLOGP3) : 4.83
Log Po/w (WLOGP) : 4.56
Log Po/w (MLOGP) : 3.63
Log Po/w (SILICOS-IT) : 3.99
Consensus Log Po/w : 3.99

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.29
Solubility : 0.00207 mg/ml ; 0.00000515 mol/l
Class : Moderately soluble
Log S (Ali) : -5.97
Solubility : 0.000433 mg/ml ; 0.00000108 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.04
Solubility : 0.0000368 mg/ml ; 0.0000000916 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.06

Safety of [ 77128-73-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 77128-73-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 77128-73-5 ]

[ 77128-73-5 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 129460-09-9 ]
  • [ 35661-38-2 ]
  • [ 119831-72-0 ]
  • [ 77128-73-5 ]
  • [ 868840-74-8 ]
  • 2
  • [ 2439-37-4 ]
  • [ 103478-62-2 ]
  • [ 71989-33-8 ]
  • [ 77128-73-5 ]
  • (S)-2-[((S)-2-[(S)-3-tert-Butoxy-2-((S)-2-dimethylamino-4-methyl-pentanoylamino)-propionyl]-methyl-amino}-4-methyl-pentanoyl)-methyl-amino]-3-phenyl-propionic acid [ No CAS ]
  • 3
  • [ 2439-37-4 ]
  • [ 103478-62-2 ]
  • [ 71989-33-8 ]
  • [ 77128-73-5 ]
  • [ 873951-99-6 ]
  • 4
  • [ 2439-37-4 ]
  • [ 103478-62-2 ]
  • [ 77128-73-5 ]
  • [ 111061-56-4 ]
  • [ 873951-96-3 ]
  • 5
  • (S)-2-[((S)-2-[(S)-3-tert-Butoxy-2-((S)-2-dimethylamino-4-methyl-pentanoylamino)-propionyl]-methyl-amino}-4-methyl-pentanoyl)-methyl-amino]-3-phenyl-propionic acid [ No CAS ]
  • [ 103478-62-2 ]
  • [ 77128-73-5 ]
  • [ 111061-56-4 ]
  • N,N-dimethylleucine [ No CAS ]
  • [ 873951-99-6 ]
  • 6
  • [ 34306-42-8 ]
  • [ 77128-73-5 ]
  • 2-amino-<i>N</i>-(1-carbamoyl-2-phenyl-ethyl)-<i>N</i>-methyl-butyramide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Fmoc-Rink-PEGA800 resin (0.8 g, L = 0.4 mmol/g, 0.32 mmol) was Fmoc deprotectedand washed with DMF (x5). Fmoc-N-Me-Phe-OH (385 mg, 0.96 mmol) was coupled viaTBTU (295 mg, 0.92 mmol) with NEM (365 pL, 1.28 mmol) in dry DMF. The resin waswashed with DMF (x5), Fmoc deprotected and washed with DMF (x5). Na-Boc-L-aminobutyric acid (195 mg, 0.96 mmol) was then similarly coupled via TBTU. Washwith DMF (x5), DCM (x2) and CH3CN (x2) followed by lyophilization. The dipeptideamide was cleaved from the resin by treatment with TFA:TIPS 95:5 for 30 min. followedby wash with TFA:TIPS 95:5 (x5). The combined fractions were concentrated in vacuoand the resulting oil was lyophilized. The amino group was re-protected with Boc byreaction with Boc2O (139 mg, 0.32 mmol) and DIPEA (53 juL, 0.38 mmol) in dry CH3CN(2 mL) at rt o.n. Purification by HPLC gave the Boc-protected dipeptide amide as awhite residue (18 mg, 15percent). The amide was dehydrated with POCI3/pyridine/imidazole(15 |iL/1.2 mL/4.7 mg) and subsequently Boc-deprotected as described in example 2.Purification by HPLC gave the title compound as a white solid.
  • 7
  • [ 29022-11-5 ]
  • [ 77128-73-5 ]
  • [ 77128-70-2 ]
  • C29H39N7O6 [ No CAS ]
  • 8
  • [ 29022-11-5 ]
  • [ 77128-73-5 ]
  • [ 77128-70-2 ]
  • C30H41N7O6 [ No CAS ]
  • 9
  • [ 29022-11-5 ]
  • [ 35661-38-2 ]
  • [ 77128-73-5 ]
  • C30H41N7O6 [ No CAS ]
  • 10
  • [ 29022-11-5 ]
  • [ 77128-73-5 ]
  • C28H37N7O6 [ No CAS ]
  • 11
  • [ 35661-38-2 ]
  • [ 77128-73-5 ]
  • C32H45N7O6 [ No CAS ]
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[ 77128-73-5 ]

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