Boc-hph-leu-phe-ome

C₃₁H₄₃N₃O₆CAS 868539-96-2553.70 g/mol

Open in Covalent MOL file

Amide Carbamate Ester

Properties

Molecular formula: C₃₁H₄₃N₃O₆
Molar mass: 553.70 g/mol
Exact mass: 553.3152 Da
logP: 3.94Crippen estimate
Polar surface area: 122.8 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 13
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

868539-96-2

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](CCC2=CC=CC=C2)NC(=O)OC(C)(C)C

InChIKey

JFGARGKDQGQVNA-GSDHBNRESA-N

InChI

InChI=1S/C31H43N3O6/c1-21(2)19-25(28(36)33-26(29(37)39-6)20-23-15-11-8-12-16-23)32-27(35)24(34-30(38)40-31(3,4)5)18-17-22-13-9-7-10-14-22/h7-16,21,24-26H,17-20H2,1-6H3,(H,32,35)(H,33,36)(H,34,38)/t24-,25-,26-/m0/s1

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Names and synonyms

1 names

(6S,9S,12S)-Methyl 12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-triazatridecan-13-oate

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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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