(2S)-2-amino-2-(3,5-dihydroxyphenyl)acetic acid

• ChemBase ID: 3841
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: N[C@H](C(=O)O)c1cc(O)cc(O)c1
• Canonical SMILES: OC(=O)[C@H](c1cc(O)cc(c1)O)N
• InChI: InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1
• InChIKey: HOOWCUZPEFNHDT-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetic acid
• IUPAC Traditional name: C8H9NO4; L-3,5-dihydroxyphenylglycine
• Synonyms: (2r)-Amino(3,5-Dihydroxyphenyl)Acetic Acid; (S)-3,5-DIHYDROXYPHENYLGLYCINE

Database IDs

• CAS Number: 162870-29-3
• PubChem SID: 46504565; 160967278
• PubChem CID: 443586

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3678399
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.0805488
• LogD (pH = 7.4): -2.1609702
• Log P: -2.0798402
• Molar Refractivity: 44.3231 cm^3
• Polarizability: 17.332796 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.4
• LOG S: -1.35
• Solubility (Water): 8.09e+00 g/l

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02198732

Selective Group I mGlu receptor agonist.
Water soluble.

DrugBank - DB04228

Drug information: experimental