2-{[(cyclopentylmethyl)carbamoyl]amino}acetic acid

• ChemBase ID: 266187
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C(=O)(NCC(=O)O)NCC1CCCC1
• Canonical SMILES: O=C(NCC(=O)O)NCC1CCCC1
• InChI: InChI=1S/C9H16N2O3/c12-8(13)6-11-9(14)10-5-7-3-1-2-4-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)
• InChIKey: KKTBBFSGVNHPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(cyclopentylmethyl)carbamoyl]amino}acetic acid
• IUPAC Traditional name: [(cyclopentylmethylcarbamoyl)amino]acetic acid
• Synonyms: 2-{[(cyclopentylmethyl)carbamoyl]amino}acetic acid

Database IDs

• MDL Number: MFCD12171951
• PubChem SID: 164322097
• PubChem CID: 43445723

CALCULATED PROPERTIES

• Acid pKa: 4.13974
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1446573
• LogD (pH = 7.4): -2.8423226
• Log P: 0.23121618
• Molar Refractivity: 50.1646 cm^3
• Polarizability: 19.524504 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%