(2S)-5-((Aminocarbonyl)amino)-2-(((2S)-2-amino-3-methylbutanoyl)amino)-N-(4-(hydroxymethyl)phenyl)pentanamide

C₁₈H₂₉N₅O₄CAS 159857-79-1379.46 g/mol

Open in Covalent MOL file

Alcohol Amide Primary amine Urea

Properties

Molecular formula: C₁₈H₂₉N₅O₄
Molar mass: 379.46 g/mol
Exact mass: 379.2220 Da
logP: 0.03Crippen estimate
Polar surface area: 159.6 Å²
H-bond donors / acceptors: 6 / 5
Rotatable bonds: 10
Stereocentres: S, Sin SMILES atom order

Identifiers

CAS number

159857-79-1

SMILES

CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)N

InChIKey

VEGGTWZUZGZKHY-GJZGRUSLSA-N

InChI

InChI=1S/C18H29N5O4/c1-11(2)15(19)17(26)23-14(4-3-9-21-18(20)27)16(25)22-13-7-5-12(10-24)6-8-13/h5-8,11,14-15,24H,3-4,9-10,19H2,1-2H3,(H,22,25)(H,23,26)(H3,20,21,27)/t14-,15-/m0/s1

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Names and synonyms

1 names

Val-cit-pab-oh

Work with (2S)-5-((Aminocarbonyl)amino)-2-(((2S)-2-amino-3-methylbutanoyl)amino)-N-(4-(hydroxymethyl)phenyl)pentanamide

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-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide159858-22-737 % similar N-[6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide159857-80-437 % similar Fmoc-L-citrulline133174-15-934 % similar Acetyl hexapeptide 381400634-44-730 % similar

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

Elsewhere

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