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

C37H47N3O6CAS 868540-15-2629.80 g/mol

Open in Covalent MOL file
ONHOONHOHNOO
AmideCarbamateEster

Properties

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

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

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

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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