(αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzo[b]thiophene-3-propanoic acid

C26H21NO4SCAS 177966-60-8443.52 g/mol

Open in Covalent MOL file
OOHSNHOO
Carboxylic acid

Properties

Molecular formula
C26H21NO4S
Molar mass
443.52 g/mol
Exact mass
443.1191 Da
logP
5.64Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
177966-60-8
SMILES
O=C(O)[C@H](Cc1csc2ccccc12)N=C(O)OCC1c2ccccc2-c2ccccc21
InChIKey
BQIZNDWONIMCGM-QHCPKHFHSA-N
InChI
InChI=1S/C26H21NO4S/c28-25(29)23(13-16-15-32-24-12-6-5-7-17(16)24)27-26(30)31-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,15,22-23H,13-14H2,(H,27,30)(H,28,29)/t23-/m0/s1

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Names and synonyms

3 names
  • Benzo[b]thiophene-3-propanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αS)-
  • Benzo[b]thiophene-3-propanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (S)-
  • (2S)-3-(1-Benzothiophen-3-yl)-2-([[(9H-fluoren-9-yl)methoxy]carbonyl]amino)propanoic acid

Work with (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzo[b]thiophene-3-propanoic 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.

(αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzo[b]thiophene-3-propanoic acid177966-61-9Enantiomer

Similar compounds

(αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1-naphthalenepropanoic acid138774-93-372 % similar (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1-naphthalenepropanoic acid96402-49-272 % similar Fmoc-L-tryptophan35737-15-668 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-2-fluoro-L-phenylalanine205526-26-767 % similar Fmoc-2-methyl-D-phenylalanine352351-63-467 % similar Fmoc-L-phenylalanine35661-40-667 % similar (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(thiazol-4-yl)propanoic acid205528-32-163 % similar Fmoc-D-4-thiazolylalanine205528-33-263 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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