(2S)-5-(carbamoylamino)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]pentanoic acid

• ChemBase ID: 209945
• Molecular Formular: C16H19N5O6
• Molecular Mass: 377.35196
• Monoisotopic Mass: 377.13353335
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)O)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N5O6/c17-15(26)18-7-3-6-11(14(24)25)19-12(22)8-21-13(23)9-4-1-2-5-10(9)20-16(21)27/h1-2,4-5,11H,3,6-8H2,(H,19,22)(H,20,27)(H,24,25)(H3,17,18,26)/t11-/m0/s1
• InChIKey: RVUBUJKUMMZDGJ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164265855
• PubChem CID: 1788800

CALCULATED PROPERTIES

• Acid pKa: 3.3161476
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.6966045
• LogD (pH = 7.4): -3.951754
• Log P: -0.52908033
• Molar Refractivity: 92.8865 cm^3
• Polarizability: 34.533604 Å^3
• Polar Surface Area: 170.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds