3-[(2-aminoethyl)amino]-3-carbamoylpropanoic acid

• ChemBase ID: 269332
• Molecular Formular: C6H13N3O3
• Molecular Mass: 175.18572
• Monoisotopic Mass: 175.09569129
• SMILES: C(C(=O)O)C(C(=O)N)NCCN
• Canonical SMILES: NCCNC(C(=O)N)CC(=O)O
• InChI: InChI=1S/C6H13N3O3/c7-1-2-9-4(6(8)12)3-5(10)11/h4,9H,1-3,7H2,(H2,8,12)(H,10,11)
• InChIKey: DLNTVPOQWOVDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)amino]-3-carbamoylpropanoic acid
• IUPAC Traditional name: 3-[(2-aminoethyl)amino]-3-carbamoylpropanoic acid
• Synonyms: 3-[(2-aminoethyl)amino]-3-carbamoylpropanoic acid

Database IDs

• MDL Number: MFCD16990634
• PubChem SID: 164325242
• PubChem CID: 50989775

CALCULATED PROPERTIES

• Acid pKa: 3.5109582
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.543706
• LogD (pH = 7.4): -4.727244
• Log P: -4.7227626
• Molar Refractivity: 41.0793 cm^3
• Polarizability: 16.65897 Å^3
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): -5.378

Product Information

• Purity: 95%