(2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-(methylsulfinyl)butanoic acid

C₂₀H₂₁NO₅SCAS 76265-70-8387.45 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfoxide

Properties

Molecular formula: C₂₀H₂₁NO₅S
Molar mass: 387.45 g/mol
Exact mass: 387.1140 Da
logP: 2.95Crippen estimate
Polar surface area: 96.2 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 7
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

76265-70-8

SMILES

CS(=O)CC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O

InChIKey

CEHRSUBRZOGRSW-HSYKDVHTSA-N

InChI

InChI=1S/C20H21NO5S/c1-27(25)11-10-18(19(22)23)21-20(24)26-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t18-,27?/m0/s1

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Names and synonyms

3 names

Butanoic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-(methylsulfinyl)-, (2S)-
(2S)-2-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-4-methanesulfinylbutanoic acid
(2S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(methylsulfinyl)butanoic acid

Work with (2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-(methylsulfinyl)butanoic acid

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

Elsewhere

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