(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]propanamido]-3-methylbutanoic acid

• ChemBase ID: 213586
• Molecular Formular: C26H29N5O7
• Molecular Mass: 523.53776
• Monoisotopic Mass: 523.20669829
• 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(C)C)CC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H29N5O7/c1-14(2)21(25(36)37)30-22(33)18(13-20(27)32)28-23(34)19(12-15-8-4-3-5-9-15)31-24(35)16-10-6-7-11-17(16)29-26(31)38/h3-11,14,18-19,21H,12-13H2,1-2H3,(H2,27,32)(H,28,34)(H,29,38)(H,30,33)(H,36,37)/t18-,19-,21-/m0/s1
• InChIKey: BKSOAOYLVGHUAM-ZJOUEHCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]propanamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]propanamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164269496
• PubChem CID: 16405122

CALCULATED PROPERTIES

• Acid pKa: 3.7136865
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.09618471
• LogD (pH = 7.4): -1.6105605
• Log P: 1.6894003
• Molar Refractivity: 135.3183 cm^3
• Polarizability: 51.441475 Å^3
• Polar Surface Area: 188.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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