Benzyl ((S)-2-((tert-butoxycarbonyl)amino)-4-phenylbutanoyl)-L-leucyl-L-phenylalaninate

C₃₇H₄₇N₃O₆CAS 868540-15-2629.80 g/mol

Open in Covalent MOL file

Amide Carbamate Ester

Properties

Molecular formula: C₃₇H₄₇N₃O₆
Molar mass: 629.80 g/mol
Exact mass: 629.3465 Da
logP: 5.51Crippen estimate
Polar surface area: 122.8 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 15
Stereocentres: S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

868540-15-2

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)[C@H](CCC3=CC=CC=C3)NC(=O)OC(C)(C)C

InChIKey

AKIABKDAWVWIHO-CPCREDONSA-N

InChI

InChI=1S/C37H47N3O6/c1-26(2)23-31(38-33(41)30(40-36(44)46-37(3,4)5)22-21-27-15-9-6-10-16-27)34(42)39-32(24-28-17-11-7-12-18-28)35(43)45-25-29-19-13-8-14-20-29/h6-20,26,30-32H,21-25H2,1-5H3,(H,38,41)(H,39,42)(H,40,44)/t30-,31-,32-/m0/s1

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Names and synonyms

1 names

L-Phenylalanine,(alphaS)-alpha-(((1,1-dimethylethoxy)carbonyl)amino)benzenebutanoyl-L-leucyl-,phenylmethylester

Work with Benzyl ((S)-2-((tert-butoxycarbonyl)amino)-4-phenylbutanoyl)-L-leucyl-L-phenylalaninate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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