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

• ChemBase ID: 212984
• Molecular Formular: C25H28N4O6S
• Molecular Mass: 512.57802
• Monoisotopic Mass: 512.17295564
• 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)CCSC)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O6S/c1-15(24(33)34)26-21(30)19(12-13-36-2)27-22(31)20(14-16-8-4-3-5-9-16)29-23(32)17-10-6-7-11-18(17)28-25(29)35/h3-11,15,19-20H,12-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,35)(H,33,34)/t15-,19-,20-/m0/s1
• InChIKey: BOWCLTOSMALEFJ-YSSFQJQWSA-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]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]propanoic acid

Database IDs

• PubChem SID: 164268894
• PubChem CID: 16404785

CALCULATED PROPERTIES

• Acid pKa: 3.7947962
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.1948656
• LogD (pH = 7.4): -0.36272687
• Log P: 2.902088
• Molar Refractivity: 135.5538 cm^3
• Polarizability: 51.39724 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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