(3S,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid

• ChemBase ID: 2590
• Molecular Formular: C10H20N2O4
• Molecular Mass: 232.2768
• Monoisotopic Mass: 232.14230713
• SMILES: NCC[C@@H](CC(=O)O)[C@@H](CN)CCC(=O)O
• Canonical SMILES: NCC[C@H]([C@H](CCC(=O)O)CN)CC(=O)O
• InChI: InChI=1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8+/m0/s1
• InChIKey: QMRGRIXXWLVLTR-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid
• IUPAC Traditional name: (3S,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid
• Synonyms: 3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid

Database IDs

• PubChem SID: 160966039; 46507445
• PubChem CID: 46936516

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9175618
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.626682
• LogD (pH = 7.4): -5.581982
• Log P: -5.5821357
• Molar Refractivity: 58.1336 cm^3
• Polarizability: 23.2974 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -4.05
• LOG S: -1.86
• Solubility (Water): 3.23e+00 g/l

DETAILS

DrugBank - DB02878

Drug information: experimental