(3S)-2-[(2-carboxyphenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 210443
• Molecular Formular: C18H16N2O5
• Molecular Mass: 340.33004
• Monoisotopic Mass: 340.10592162
• SMILES: N1(C(=O)Nc2c(C(=O)O)cccc2)[C@@H](Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1Cc2ccccc2CN1C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C18H16N2O5/c21-16(22)13-7-3-4-8-14(13)19-18(25)20-10-12-6-2-1-5-11(12)9-15(20)17(23)24/h1-8,15H,9-10H2,(H,19,25)(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: KCRFEJFBJTXEKG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-[(2-carboxyphenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-[(2-carboxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 164266353
• PubChem CID: 6353174

CALCULATED PROPERTIES

• Acid pKa: 3.166789
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.70162386
• LogD (pH = 7.4): -3.53482
• Log P: 3.0866468
• Molar Refractivity: 90.3994 cm^3
• Polarizability: 33.631824 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds