(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetic acid

• ChemBase ID: 3687
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N[C@@H](C1Cc2ccccc2C1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/t10-/m0/s1
• InChIKey: GUDHMDVRURNAHL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetic acid
• IUPAC Traditional name: @α-amino-2-indanacetic acid
• Synonyms: Alpha-Amino-2-Indanacetic Acid

Database IDs

• PubChem SID: 46508579; 160967125
• PubChem CID: 11310031

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.398571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7701237
• LogD (pH = 7.4): -0.7726168
• Log P: -0.7700053
• Molar Refractivity: 52.8269 cm^3
• Polarizability: 20.838854 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.3
• LOG S: -2.0
• Solubility (Water): 1.90e+00 g/l

DETAILS

DrugBank - DB04061

Drug information: experimental