(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanoic acid

• ChemBase ID: 2433
• Molecular Formular: C10H11NO6
• Molecular Mass: 241.19744
• Monoisotopic Mass: 241.05863708
• SMILES: Oc1cccc(c1O)C(=O)N[C@@H](CO)C(=O)O
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)c1cccc(c1O)O
• InChI: InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1
• InChIKey: VDTYHTVHFIIEIL-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanoic acid
• IUPAC Traditional name: (2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanoic acid
• Synonyms: 2,3,-Dihydroxybenzoylserine

Database IDs

• CAS Number: 127658-43-9
• PubChem SID: 160965884; 46508900
• PubChem CID: 151483

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9795039
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.3916264
• LogD (pH = 7.4): -3.4370062
• Log P: 0.09026912
• Molar Refractivity: 56.1171 cm^3
• Polarizability: 21.265219 Å^3
• Polar Surface Area: 127.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.33
• LOG S: -1.62
• Solubility (Water): 5.76e+00 g/l

DETAILS

DrugBank - DB02710

Drug information: experimental