(7R,8S)-8-amino-7-(carboxyamino)nonanoic acid

• ChemBase ID: 3282
• Molecular Formular: C10H20N2O4
• Molecular Mass: 232.2768
• Monoisotopic Mass: 232.14230713
• SMILES: C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)O
• Canonical SMILES: OC(=O)CCCCC[C@H]([C@@H](N)C)NC(=O)O
• InChI: InChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/t7-,8+/m0/s1
• InChIKey: OQNJZSIPDMTUAJ-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R,8S)-8-amino-7-(carboxyamino)nonanoic acid
• IUPAC Traditional name: (7R,8S)-8-amino-7-(carboxyamino)nonanoic acid
• Synonyms: 7-(Carboxyamino)-8-Amino-Nonanoic Acid

Database IDs

• PubChem SID: 46505130; 160966724
• PubChem CID: 444640

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.714568
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.548329
• LogD (pH = 7.4): -4.327289
• Log P: -1.7933116
• Molar Refractivity: 57.5979 cm^3
• Polarizability: 22.929068 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.54
• LOG S: -1.84
• Solubility (Water): 3.33e+00 g/l

DETAILS

DrugBank - DB03624

Drug information: experimental