(1S,2S)-2-amino-4-methylidenecyclopentane-1-carboxylic acid

• ChemBase ID: 92387
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: O=C([C@H]1CC(=C)C[C@@H]1N)O
• Canonical SMILES: C=C1C[C@@H]([C@H](C1)C(=O)O)N
• InChI: InChI=1S/C7H11NO2/c1-4-2-5(7(9)10)6(8)3-4/h5-6H,1-3,8H2,(H,9,10)/t5-,6-/m0/s1
• InChIKey: RKOUGZGFAYMUIO-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-amino-4-methylidenecyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1S,2S)-2-amino-4-methylidenecyclopentane-1-carboxylic acid
• Synonyms: (1R,2S)-2-Amino-4-methylenecyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD06202415
• PubChem SID: 162079085
• PubChem CID: 5275657

CALCULATED PROPERTIES

• Acid pKa: 4.0636287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2281919
• LogD (pH = 7.4): -2.215734
• Log P: -2.2157998
• Molar Refractivity: 36.744 cm^3
• Polarizability: 14.704802 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant