N-[(Phenylmethoxy)carbonyl]-L-valine 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester

C₂₁H₂₆N₆O₆CAS 124832-31-1458.48 g/mol

Open in Covalent MOL file

Ester Ether Phenol

Properties

Molecular formula: C₂₁H₂₆N₆O₆
Molar mass: 458.48 g/mol
Exact mass: 458.1914 Da
logP: 1.62Crippen estimate
Polar surface area: 167.9 Å²
H-bond donors / acceptors: 4 / 9
Rotatable bonds: 10
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

124832-31-1

SMILES

CC(C)[C@H](N=C(O)OCc1ccccc1)C(=O)OCCOCn1cnc2c(O)nc(=N)[nH]c21

InChIKey

ZQSUAJRZJTUOEA-HNNXBMFYSA-N

InChI

InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)/t15-/m0/s1

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Names and synonyms

2 names

L-Valine, N-[(phenylmethoxy)carbonyl]-, 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester
(S)-2-((2-Imino-6-oxo-2,3-dihydro-1H-purin-9(6H)-yl)methoxy)ethyl 2-(((benzyloxy)carbonyl)amino)-3-methylbutanoate

Work with N-[(Phenylmethoxy)carbonyl]-L-valine 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester

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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