(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 209926
• Molecular Formular: C16H19N3O5S
• Molecular Mass: 365.40416
• Monoisotopic Mass: 365.10454172
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H19N3O5S/c1-9(13(20)17-12(15(22)23)7-8-25-2)19-14(21)10-5-3-4-6-11(10)18-16(19)24/h3-6,9,12H,7-8H2,1-2H3,(H,17,20)(H,18,24)(H,22,23)/t9-,12-/m0/s1
• InChIKey: SHMHJTVSNICKHD-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265836
• PubChem CID: 1788739

CALCULATED PROPERTIES

• Acid pKa: 3.3923292
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3126274
• LogD (pH = 7.4): -1.6226053
• Log P: 1.7822806
• Molar Refractivity: 93.6374 cm^3
• Polarizability: 35.117516 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds