(2S)-2-{[(2E)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylidene]amino}propanoic acid

• ChemBase ID: 190293
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: N1/C(=N/[C@H](C(=O)O)C)/CCCc2c1cccc2
• Canonical SMILES: OC(=O)[C@@H](/N=C/1\CCCc2c(N1)cccc2)C
• InChI: InChI=1S/C13H16N2O2/c1-9(13(16)17)14-12-8-4-6-10-5-2-3-7-11(10)15-12/h2-3,5,7,9H,4,6,8H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
• InChIKey: FQIWRMRKJLCEID-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2E)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylidene]amino}propanoic acid
• IUPAC Traditional name: (2S)-2-[(2E)-1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino]propanoic acid

Database IDs

• PubChem SID: 164246203
• PubChem CID: 750064

CALCULATED PROPERTIES

• Acid pKa: 2.9719832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.60268193
• LogD (pH = 7.4): 0.430551
• Log P: 0.6022502
• Molar Refractivity: 66.3192 cm^3
• Polarizability: 24.790913 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds