3-[(S)-amino(carboxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

• ChemBase ID: 280860
• Molecular Formular: C8H11NO4
• Molecular Mass: 185.17724
• Monoisotopic Mass: 185.06880784
• SMILES: C12(CC(C1)(C2)[C@@H](C(=O)O)N)C(=O)O
• Canonical SMILES: OC(=O)[C@H](C12CC(C1)(C2)C(=O)O)N
• InChI: InChI=1S/C8H11NO4/c9-4(5(10)11)7-1-8(2-7,3-7)6(12)13/h4H,1-3,9H2,(H,10,11)(H,12,13)/t4-,7?,8?/m1/s1
• InChIKey: KNSHLWJBSDBBRH-XOJFDHPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(S)-amino(carboxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• IUPAC Traditional name: 3-[(S)-amino(carboxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• Synonyms: 3-[(S)-amino(carboxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD00949088
• PubChem SID: 180666391
• PubChem CID: 5311040

CALCULATED PROPERTIES

• Acid pKa: 1.8638829
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.1033607
• LogD (pH = 7.4): -5.805129
• Log P: -2.7781072
• Molar Refractivity: 41.0275 cm^3
• Polarizability: 16.72237 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.931

Product Information

• Purity: 95%