(2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanoic acid

• ChemBase ID: 213031
• Molecular Formular: C26H30N4O7S
• Molecular Mass: 542.604
• Monoisotopic Mass: 542.18352032
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)CCSC)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H30N4O7S/c1-15(31)21(25(35)36)29-22(32)19(12-13-38-2)27-23(33)20(14-16-8-4-3-5-9-16)30-24(34)17-10-6-7-11-18(17)28-26(30)37/h3-11,15,19-21,31H,12-14H2,1-2H3,(H,27,33)(H,28,37)(H,29,32)(H,35,36)/t15?,19-,20-,21-/m0/s1
• InChIKey: GOSLVCJDOCEZDV-IGYPZXGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164268941
• PubChem CID: 16404812

CALCULATED PROPERTIES

• Acid pKa: 3.71669
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.4890704
• LogD (pH = 7.4): -1.0269728
• Log P: 2.271753
• Molar Refractivity: 141.5163 cm^3
• Polarizability: 53.888706 Å^3
• Polar Surface Area: 165.14 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds