(2S)-2-amino-N-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]propanamide hydrochloride

• ChemBase ID: 122377
• Molecular Formular: C10H17ClN4O3
• Molecular Mass: 276.71998
• Monoisotopic Mass: 276.0989181
• SMILES: c1(=O)n(c(=O)cc(n1C)CNC(=O)[C@@H](N)C)C.Cl
• Canonical SMILES: C[C@@H](C(=O)NCc1cc(=O)n(c(=O)n1C)C)N.Cl
• InChI: InChI=1S/C10H16N4O3.ClH/c1-6(11)9(16)12-5-7-4-8(15)14(3)10(17)13(7)2;/h4,6H,5,11H2,1-3H3,(H,12,16);1H/t6-;/m0./s1
• InChIKey: DHOVJOWJCJKXOB-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]propanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide hydrochloride
• Synonyms: (S)-2-amino-N-((1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)propanamide hydrochloride

Database IDs

• PubChem SID: 162216730
• PubChem CID: 51051861

CALCULATED PROPERTIES

• Acid pKa: 14.06605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.550284
• LogD (pH = 7.4): -2.9228573
• Log P: -1.8961769
• Molar Refractivity: 62.0804 cm^3
• Polarizability: 23.421879 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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