2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid

• ChemBase ID: 125971
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: O=C(O)CC1(CN)C[C@@H]([C@H](C1)C)C
• Canonical SMILES: NCC1(CC(=O)O)C[C@@H]([C@H](C1)C)C
• InChI: InChI=1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m0/s1
• InChIKey: IUVMAUQEZFTTFB-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid
• IUPAC Traditional name: atagabalin
• Synonyms: Atagabalin

Database IDs

• CAS Number: 223445-75-8
• PubChem SID: 162220314
• PubChem CID: 9794485
• CHEMBL: 593430
• Chemspider ID: 7970252
• Unique Ingredient Identifier: JT7957Q2FB
• Wikipedia Title: Atagabalin

CALCULATED PROPERTIES

• Acid pKa: 4.6801047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.191712
• LogD (pH = 7.4): -1.1434141
• Log P: -1.143694
• Molar Refractivity: 50.8245 cm^3
• Polarizability: 20.459267 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true