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

• ChemBase ID: 209407
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: N1(C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C
• InChI: InChI=1S/C16H20N2O5/c1-9(2)13(15(21)22)17-16(23)18-8-11-6-4-3-5-10(11)7-12(18)14(19)20/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,23)(H,19,20)(H,21,22)/t12-,13-/m0/s1
• InChIKey: ANQAMOMJRWTUGO-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265317
• PubChem CID: 6352799

CALCULATED PROPERTIES

• Acid pKa: 3.4853811
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6611143
• LogD (pH = 7.4): -4.786219
• Log P: 1.6957383
• Molar Refractivity: 81.1589 cm^3
• Polarizability: 31.47355 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds