(3R)-3-[(1R)-1-aminoethyl]nonanedioic acid

• ChemBase ID: 2650
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: C[C@@H](N)[C@H](CCCCCC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CCCCC[C@@H]([C@H](N)C)CC(=O)O
• InChI: InChI=1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m1/s1
• InChIKey: NHQUUILSXUJSSP-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(1R)-1-aminoethyl]nonanedioic acid
• IUPAC Traditional name: (3R)-3-[(1R)-1-aminoethyl]nonanedioic acid
• Synonyms: 3-(1-Aminoethyl)Nonanedioic Acid

Database IDs

• PubChem SID: 160966099; 46505402
• PubChem CID: 46936533

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9848623
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0003562
• LogD (pH = 7.4): -3.7766476
• Log P: -1.4635279
• Molar Refractivity: 59.0186 cm^3
• Polarizability: 23.595911 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.99
• LOG S: -2.26
• Solubility (Water): 1.27e+00 g/l

DETAILS

DrugBank - DB02941

Drug information: experimental