(2S)-2-({2-azabicyclo[2.2.1]heptane-2-carbonyl}amino)propanoic acid

• ChemBase ID: 270028
• Molecular Formular: C10H16N2O3
• Molecular Mass: 212.24564
• Monoisotopic Mass: 212.11609238
• SMILES: N1(C(=O)N[C@H](C(=O)O)C)C2CC(C1)CC2
• Canonical SMILES: OC(=O)[C@@H](NC(=O)N1CC2CC1CC2)C
• InChI: InChI=1S/C10H16N2O3/c1-6(9(13)14)11-10(15)12-5-7-2-3-8(12)4-7/h6-8H,2-5H2,1H3,(H,11,15)(H,13,14)/t6-,7?,8?/m0/s1
• InChIKey: FVNPZBDWDWRABQ-KKMMWDRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2-azabicyclo[2.2.1]heptane-2-carbonyl}amino)propanoic acid
• IUPAC Traditional name: (2S)-2-{2-azabicyclo[2.2.1]heptane-2-carbonylamino}propanoic acid
• Synonyms: (2S)-2-({2-azabicyclo[2.2.1]heptan-2-yl}carbonylamino)propanoic acid

Database IDs

• MDL Number: MFCD21103976
• PubChem SID: 164325938
• PubChem CID: 50987465

CALCULATED PROPERTIES

• Acid pKa: 4.0050883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3490838
• LogD (pH = 7.4): -3.0006301
• Log P: 0.15551503
• Molar Refractivity: 52.9634 cm^3
• Polarizability: 20.64058 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.893

Product Information

• Purity: 95%