(2S)-3-amino-2-(cyclopentylmethyl)propanoic acid

• ChemBase ID: 810169
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(=O)([C@@H](CC1CCCC1)CN)O
• Canonical SMILES: NC[C@@H](C(=O)O)CC1CCCC1
• InChI: InChI=1S/C9H17NO2/c10-6-8(9(11)12)5-7-3-1-2-4-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1
• InChIKey: YLRYOSMRXZIAHT-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-amino-2-(cyclopentylmethyl)propanoic acid
• IUPAC Traditional name: (2S)-3-amino-2-(cyclopentylmethyl)propanoic acid
• Synonyms: (S)-2-AMINOMETHYL-3-CYCLOPENTYL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.2821374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0494438
• LogD (pH = 7.4): -1.0291147
• Log P: -1.0292298
• Molar Refractivity: 46.4277 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%