(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]propanoic acid

• ChemBase ID: 203062
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)O)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: OC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C17H17N3O4/c1-9(14(21)22)20-15(23)17(2)13-11(7-8-19(17)16(20)24)10-5-3-4-6-12(10)18-13/h3-6,9,18H,7-8H2,1-2H3,(H,21,22)/t9-,17-/m0/s1
• InChIKey: UTKXOKSYVYUYID-XYZCENFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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]propanoic acid
• IUPAC Traditional name: (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]propanoic acid

Database IDs

• PubChem SID: 164258972
• PubChem CID: 7091346

CALCULATED PROPERTIES

• Acid pKa: 3.7568452
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27215832
• LogD (pH = 7.4): -1.8099444
• Log P: 1.4717262
• Molar Refractivity: 84.7628 cm^3
• Polarizability: 33.592094 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds