N-[2-(S)-[(Methoxycarbonyl)amino]-3-methylbutyryl]-(5S)-5-Methyl-L-proline

C₁₃H₂₂N₂O₅CAS 1335316-40-9286.33 g/mol

Open in Covalent MOL file

Amide Carboxylic acid

Properties

Molecular formula: C₁₃H₂₂N₂O₅
Molar mass: 286.33 g/mol
Exact mass: 286.1529 Da
logP: 1.04Crippen estimate
Polar surface area: 99.4 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4
Stereocentres: S, S, Sin SMILES atom order

Identifiers

CAS number

1335316-40-9

SMILES

COC(O)=N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)O)C(C)C

InChIKey

PNAXKGVRCAXIJK-GUBZILKMSA-N

InChI

InChI=1S/C13H22N2O5/c1-7(2)10(14-13(19)20-4)11(16)15-8(3)5-6-9(15)12(17)18/h7-10H,5-6H2,1-4H3,(H,14,19)(H,17,18)/t8-,9-,10-/m0/s1

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Names and synonyms

1 names

L-Proline, N-(methoxycarbonyl)-L-valyl-5-methyl-, (5S)-

Work with N-[2-(S)-[(Methoxycarbonyl)amino]-3-methylbutyryl]-(5S)-5-Methyl-L-proline

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

N-(Methoxycarbonyl)-L-valine74761-42-559 % similar Benzyloxycarbonyl-L-valine1149-26-443 % similar N-(Benzyloxycarbonyl)-dl-valine3588-63-443 % similar Boc-L-valine13734-41-340 % similar N-(Methoxycarbonyl)-3-methyl-L-valine162537-11-339 % similar Fmoc-L-valine68858-20-838 % similar Ombitasvir1258226-87-737 % similar Valine N-carboxyanhydride24601-74-937 % similar

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

Elsewhere

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