(3S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 213722
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: N1(C(=O)N[C@H](C(=O)O)Cc2ccccc2)[C@@H](Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](NC(=O)N1Cc2ccccc2C[C@H]1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H20N2O5/c23-18(24)16(10-13-6-2-1-3-7-13)21-20(27)22-12-15-9-5-4-8-14(15)11-17(22)19(25)26/h1-9,16-17H,10-12H2,(H,21,27)(H,23,24)(H,25,26)/t16-,17-/m0/s1
• InChIKey: VEKOJSRNQVRNOJ-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269632
• PubChem CID: 11876930

CALCULATED PROPERTIES

• Acid pKa: 3.4235733
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.018004
• LogD (pH = 7.4): -4.078818
• Log P: 2.4645696
• Molar Refractivity: 96.7823 cm^3
• Polarizability: 37.33327 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds