(2S)-2-amino-6-{[(1R)-1-carboxyethyl]amino}hexanoic acid

• ChemBase ID: 2111
• Molecular Formular: C9H18N2O4
• Molecular Mass: 218.25022
• Monoisotopic Mass: 218.12665707
• SMILES: C[C@@H](NCCCC[C@H](N)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@H](CCCCN[C@@H](C(=O)O)C)N
• InChI: InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1
• InChIKey: XCYPSOHOIAZISD-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-6-{[(1R)-1-carboxyethyl]amino}hexanoic acid
• IUPAC Traditional name: @nz-(1-carboxyethyl)-lysine
• Synonyms: Nz-(1-Carboxyethyl)-Lysine

Database IDs

• PubChem SID: 46507581; 160965565
• PubChem CID: 17754073

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.660836
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.9651513
• LogD (pH = 7.4): -4.96798
• Log P: -4.9649553
• Molar Refractivity: 53.1626 cm^3
• Polarizability: 21.472143 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: -1.18
• Solubility (Water): 1.43e+01 g/l

DETAILS

DrugBank - DB02370

Drug information: experimental