chempirical

(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(thiazol-4-yl)propanoic acid

C21H18N2O4SCAS 205528-32-1394.45 g/mol

Open in Covalent MOL file
OOHSNNHOO
Carboxylic acid

Properties

Molecular formula
C21H18N2O4S
Molar mass
394.45 g/mol
Exact mass
394.0987 Da
logP
3.88Crippen estimate
Polar surface area
92.0 Ų
H-bond donors / acceptors
2 / 5
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
205528-32-1
SMILES
O=C(O)[C@H](Cc1cscn1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChIKey
LSBAZFASKHLHKB-IBGZPJMESA-N
InChI
InChI=1S/C21H18N2O4S/c24-20(25)19(9-13-11-28-12-22-13)23-21(26)27-10-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,11-12,18-19H,9-10H2,(H,23,26)(H,24,25)/t19-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-thiazolepropanoic acid
  • 4-Thiazolepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αS)-
  • 4-Thiazolepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (S)-
  • (S)-2-(N-Fmoc-amino)-3-(thiazol-4-yl)propanoic acid

Work with (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(thiazol-4-yl)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.

Fmoc-D-4-thiazolylalanine205528-33-2Enantiomer

Similar compounds

(αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-pyridinepropanoic acid185379-40-274 % similar Fmoc-L-phenylalanine35661-40-671 % similar (R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-([1,1'-biphenyl]-4-yl)propanoic acid205526-38-166 % similar N-((9H-Fluoren-9-ylmethoxy)carbonyl)-4-fluoro-D-phenylalanine177966-64-265 % similar Fmoc-D-4-iodophenylalanine205526-29-065 % similar Fmoc-3,5-difluoro-D-phenylalanine205526-25-664 % similar Fmoc-4-cyano-D-phenylalanine205526-34-764 % similar (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzo[b]thiophene-3-propanoic acid177966-60-863 % similar

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

Elsewhere

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