Fmoc-(S)-3-amino-4-(3-benzothienyl)-butyric acid

C₂₇H₂₃NO₄SCAS 270063-46-2457.54 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₂₇H₂₃NO₄S
Molar mass: 457.54 g/mol
Exact mass: 457.1348 Da
logP: 5.83Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 7
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

270063-46-2

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CSC5=CC=CC=C54)CC(=O)O

InChIKey

AOUNLYYDVNQRKT-SFHVURJKSA-N

InChI

InChI=1S/C27H23NO4S/c29-26(30)14-18(13-17-16-33-25-12-6-5-7-19(17)25)28-27(31)32-15-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-12,16,18,24H,13-15H2,(H,28,31)(H,29,30)/t18-/m0/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(benzo[b]thiophen-3-yl)butanoic acid

Work with Fmoc-(S)-3-amino-4-(3-benzothienyl)-butyric 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fmoc-(R)-3-amino-4-(3-benzothienyl)-butyric acid269396-51-2Enantiomer

Similar compounds

Fmoc-(R)-3-amino-4-(1-naphthyl)-butyric acid269398-89-273 % similar Fmoc-(S)-3-amino-4-(1-naphthyl)-butyric acid270063-38-273 % similar Boc-(R)-3-amino-4-(3-benzothienyl)-butyric acid190190-48-869 % similar Boc-(S)-3-amino-4-(3-benzothienyl)-butyric acid270063-45-169 % similar Fmoc-L-beta-homophenylalanine193954-28-868 % similar Fmoc-(R)-3-amino-4-(2-chloro-phenyl)-butyric acid268734-29-868 % similar Fmoc-(R)-3-amino-4-(2-methyl-phenyl)-butyric acid269398-81-467 % similar Fmoc-(R)-3-amino-4-(2-trifluoromethyl-phenyl)-butyric acid269726-72-964 % similar

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

Elsewhere

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