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

• ChemBase ID: 214902
• Molecular Formular: C26H29N5O7S
• Molecular Mass: 555.60276
• Monoisotopic Mass: 555.17876929
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)CCSC)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)N)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H29N5O7S/c1-39-12-11-18(22(33)29-19(25(36)37)14-21(27)32)28-23(34)20(13-15-7-3-2-4-8-15)31-24(35)16-9-5-6-10-17(16)30-26(31)38/h2-10,18-20H,11-14H2,1H3,(H2,27,32)(H,28,34)(H,29,33)(H,30,38)(H,36,37)/t18-,19-,20-/m0/s1
• InChIKey: SHAFWUYZKLDEOV-UFYCRDLUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270812
• PubChem CID: 16405565

CALCULATED PROPERTIES

• Acid pKa: 3.6845605
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.36038953
• LogD (pH = 7.4): -1.8583463
• Log P: 1.4533334
• Molar Refractivity: 143.4114 cm^3
• Polarizability: 54.506096 Å^3
• Polar Surface Area: 188.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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