(2R)-2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 119223
• Molecular Formular: C18H18N4O5
• Molecular Mass: 370.35932
• Monoisotopic Mass: 370.1277197
• SMILES: N1(C(=O)N(C(=O)C(=CN[C@@H](C(=O)O)Cc2c[nH]c3c2cccc3)C1=O)C)C
• Canonical SMILES: OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC=C1C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H18N4O5/c1-21-15(23)12(16(24)22(2)18(21)27)9-20-14(17(25)26)7-10-8-19-13-6-4-3-5-11(10)13/h3-6,8-9,14,19-20H,7H2,1-2H3,(H,25,26)/t14-/m1/s1
• InChIKey: QXYZPGHLBHHCFA-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3-(1H-indol-3-yl)propanoic acid
• Synonyms: (R)-2-(((1,3-dimethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 162107426
• PubChem CID: 5436879

CALCULATED PROPERTIES

• Acid pKa: 4.0425615
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.83426243
• LogD (pH = 7.4): -2.4997342
• Log P: 0.6344396
• Molar Refractivity: 94.8399 cm^3
• Polarizability: 37.16285 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds