3-[bis(2-carboxyethyl)amino]propanoic acid

• ChemBase ID: 103421
• Molecular Formular: C9H15NO6
• Molecular Mass: 233.2185
• Monoisotopic Mass: 233.08993721
• SMILES: OC(=O)CCN(CCC(=O)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCN(CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)
• InChIKey: IWTIBPIVCKUAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bis(2-carboxyethyl)amino]propanoic acid
• IUPAC Traditional name: 3-[bis(2-carboxyethyl)amino]propanoic acid
• Synonyms: NTP; 3,3',3''-Nitrilotripropionic acid; NITRILOTRIPROPIONIC ACID

Database IDs

• CAS Number: 817-11-8
• PubChem SID: 162090380
• PubChem CID: 98537

CALCULATED PROPERTIES

• Acid pKa: 2.6606965
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -7.3210917
• LogD (pH = 7.4): -10.132811
• Log P: -3.6891427
• Molar Refractivity: 52.3401 cm^3
• Polarizability: 20.633377 Å^3
• Polar Surface Area: 115.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light, Avoid excess heat

DETAILS

MP Biomedicals - 02151746

White powder
Propionic acid analog of NTA, but a weaker chelating agent

REFERENCES

• Chabarek, S., Jr., et al., J. Am. Chem. Soc., 75: 2888 (1953).