methyl (2S)-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]propanoate

• ChemBase ID: 202844
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)OC)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C18H19N3O4/c1-10(15(22)25-3)21-16(23)18(2)14-12(8-9-20(18)17(21)24)11-6-4-5-7-13(11)19-14/h4-7,10,19H,8-9H2,1-3H3/t10-,18-/m0/s1
• InChIKey: YPQBTQYKPYMKFG-YPMLDQLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]propanoate
• IUPAC Traditional name: methyl (2S)-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]propanoate

Database IDs

• PubChem SID: 164258754
• PubChem CID: 7091249

CALCULATED PROPERTIES

• Acid pKa: 15.004279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6176202
• LogD (pH = 7.4): 1.6176202
• Log P: 1.6176202
• Molar Refractivity: 89.5319 cm^3
• Polarizability: 35.676643 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds