(2S)-6-amino-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]hexanoic acid hydrochloride

• ChemBase ID: 213029
• Molecular Formular: C24H29ClN4O5
• Molecular Mass: 488.96386
• Monoisotopic Mass: 488.18264773
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)CCCCN)Cc1ccccc1.Cl
• Canonical SMILES: NCCCC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C24H28N4O5.ClH/c1-27-19-13-6-5-11-17(19)22(30)28(24(27)33)20(15-16-9-3-2-4-10-16)21(29)26-18(23(31)32)12-7-8-14-25;/h2-6,9-11,13,18,20H,7-8,12,14-15,25H2,1H3,(H,26,29)(H,31,32);1H/t18-,20-;/m0./s1
• InChIKey: SMFLYNYVMQMCJB-MKSBGGEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]hexanoic acid hydrochloride
• IUPAC Traditional name: (2S)-6-amino-2-[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanamido]hexanoic acid hydrochloride

Database IDs

• PubChem SID: 164268939
• PubChem CID: 52994178

CALCULATED PROPERTIES

• Acid pKa: 3.3424115
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.39573672
• LogD (pH = 7.4): -0.39390457
• Log P: -0.3935654
• Molar Refractivity: 121.5958 cm^3
• Polarizability: 46.763638 Å^3
• Polar Surface Area: 133.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds