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

• ChemBase ID: 207923
• Molecular Formular: C15H17N3O5S
• Molecular Mass: 351.37758
• Monoisotopic Mass: 351.08889166
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C15H17N3O5S/c1-24-7-6-11(14(21)22)16-12(19)8-18-13(20)9-4-2-3-5-10(9)17-15(18)23/h2-5,11H,6-8H2,1H3,(H,16,19)(H,17,23)(H,21,22)/t11-/m0/s1
• InChIKey: GZBCAUYLMFDKNK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263833
• PubChem CID: 1781825

CALCULATED PROPERTIES

• Acid pKa: 3.3209894
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9494024
• LogD (pH = 7.4): -2.2080963
• Log P: 1.2135164
• Molar Refractivity: 89.1435 cm^3
• Polarizability: 33.293804 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