(2S)-2-{[(2S)-1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 213461
• Molecular Formular: C27H30N4O6S
• Molecular Mass: 538.6153
• Monoisotopic Mass: 538.1886057
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)O)CCSC)CCC1)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H30N4O6S/c1-38-15-13-20(26(35)36)28-23(32)21-12-7-14-30(21)25(34)22(16-17-8-3-2-4-9-17)31-24(33)18-10-5-6-11-19(18)29-27(31)37/h2-6,8-11,20-22H,7,12-16H2,1H3,(H,28,32)(H,29,37)(H,35,36)/t20-,21-,22-/m0/s1
• InChIKey: MSTHUMOXXUDDCG-FKBYEOEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(2S)-1-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164269371
• PubChem CID: 16405060

CALCULATED PROPERTIES

• Acid pKa: 3.803035
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4754888
• LogD (pH = 7.4): -0.08627662
• Log P: 3.1747534
• Molar Refractivity: 143.2429 cm^3
• Polarizability: 54.345165 Å^3
• Polar Surface Area: 136.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds