(1R)-1-aminopropane-1,3,3-tricarboxylic acid

• ChemBase ID: 133588
• Molecular Formular: C6H9NO6
• Molecular Mass: 191.13876
• Monoisotopic Mass: 191.04298701
• SMILES: C([C@H](C(=O)O)N)C(C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](CC(C(=O)O)C(=O)O)N
• InChI: InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m1/s1
• InChIKey: UHBYWPGGCSDKFX-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-aminopropane-1,3,3-tricarboxylic acid
• IUPAC Traditional name: (1R)-1-aminopropane-1,3,3-tricarboxylic acid
• Synonyms: γ-Carboxy-D-glutamic acid

Database IDs

• CAS Number: 64153-47-5
• MDL Number: MFCD00066097
• PubChem SID: 162227865; 24892682
• PubChem CID: 6998949

CALCULATED PROPERTIES

• Acid pKa: 1.4768469
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -6.3800592
• LogD (pH = 7.4): -8.373824
• Log P: -3.6276422
• Molar Refractivity: 37.5794 cm^3
• Polarizability: 15.249025 Å^3
• Polar Surface Area: 137.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C