(2S)-2-amino-3-hydroxy-3-(thiophen-2-yl)propanoic acid

• ChemBase ID: 109023
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: N[C@@H](C(O)c1cccs1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](C(c1cccs1)O)N
• InChI: InChI=1S/C7H9NO3S/c8-5(7(10)11)6(9)4-2-1-3-12-4/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6?/m0/s1
• InChIKey: GNUCLSFLDHLOBV-ZBHICJROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-hydroxy-3-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-hydroxy-3-(thiophen-2-yl)propanoic acid
• Synonyms: 2-β-THIENYLSERINE

Database IDs

• CAS Number: 32595-59-8
• EC Number: 251-122-8
• PubChem SID: 162094485
• PubChem CID: 22807369

CALCULATED PROPERTIES

• Acid pKa: 2.2909174
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1889384
• LogD (pH = 7.4): -2.2077603
• Log P: -2.1893234
• Molar Refractivity: 43.2137 cm^3
• Polarizability: 17.273 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209569

MP Biomedicals Rare Chemical collection