L-Lysine, glycyl-L-histidyl-, monoacetate

C₁₆H₂₈N₆O₆CAS 72957-37-0400.44 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₁₆H₂₈N₆O₆
Molar mass: 400.44 g/mol
Exact mass: 400.2070 Da
logP: -0.13Crippen estimate
Polar surface area: 220.5 Å²
H-bond donors / acceptors: 7 / 7
Rotatable bonds: 11
Stereocentres: S, Sin SMILES atom order

Identifiers

CAS number

72957-37-0

SMILES

CC(=O)O.NCCCC[C@H](N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)CN)C(=O)O

InChIKey

MGNUTAFMLGJBGV-ACMTZBLWSA-N

InChI

InChI=1S/C14H24N6O4.C2H4O2/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9;1-2(3)4/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24);1H3,(H,3,4)/t10-,11-;/m0./s1

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Names and synonyms

1 names

L-Lysine, N2-(N-glycyl-L-histidyl)-, monoacetate

Work with L-Lysine, glycyl-L-histidyl-, monoacetate

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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