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

• ChemBase ID: 213607
• Molecular Formular: C25H25N5O6S
• Molecular Mass: 523.5609
• Monoisotopic Mass: 523.15255455
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CSCNC(=O)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CC(=O)NCSC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H25N5O6S/c1-14(31)27-13-37-12-20(24(34)35)28-22(32)21(10-15-11-26-18-8-4-2-6-16(15)18)30-23(33)17-7-3-5-9-19(17)29-25(30)36/h2-9,11,20-21,26H,10,12-13H2,1H3,(H,27,31)(H,28,32)(H,29,36)(H,34,35)/t20-,21-/m0/s1
• InChIKey: MVFOPTCIOACAGO-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269517
• PubChem CID: 16405135

CALCULATED PROPERTIES

• Acid pKa: 3.4773104
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.02476206
• LogD (pH = 7.4): -1.3933632
• Log P: 1.9887216
• Molar Refractivity: 137.169 cm^3
• Polarizability: 52.893333 Å^3
• Polar Surface Area: 160.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds