(2S)-2-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]pentanedioic acid

• ChemBase ID: 215771
• Molecular Formular: C24H22N4O7
• Molecular Mass: 478.45408
• Monoisotopic Mass: 478.14884906
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H22N4O7/c29-20(30)10-9-18(23(33)34)26-21(31)19(11-13-12-25-16-7-3-1-5-14(13)16)28-22(32)15-6-2-4-8-17(15)27-24(28)35/h1-8,12,18-19,25H,9-11H2,(H,26,31)(H,27,35)(H,29,30)(H,33,34)/t18-,19+/m0/s1
• InChIKey: ODIXVRNGZMHQCI-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]pentanedioic acid
• IUPAC Traditional name: (2S)-2-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]pentanedioic acid

Database IDs

• PubChem SID: 164271681
• PubChem CID: 16406325

CALCULATED PROPERTIES

• Acid pKa: 3.2395844
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.2203561
• LogD (pH = 7.4): -4.1024365
• Log P: 2.53279
• Molar Refractivity: 123.0446 cm^3
• Polarizability: 47.317898 Å^3
• Polar Surface Area: 168.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds