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

• ChemBase ID: 3488
• Molecular Formular: C6H9NO6
• Molecular Mass: 191.13876
• Monoisotopic Mass: 191.04298701
• SMILES: N[C@@H](CC(C(=O)O)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-/m0/s1
• InChIKey: UHBYWPGGCSDKFX-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-aminopropane-1,3,3-tricarboxylic acid
• IUPAC Traditional name: @gamma-carboxy-glutamic acid; Gla
• Synonyms: Gamma-Carboxy-Glutamic Acid; γ-Carboxy-L-glutamic acid; γ-羧基-L-谷氨酸

Database IDs

• CAS Number: 53861-57-7
• EC Number: 258-825-9
• MDL Number: MFCD00011673
• Beilstein Number: 2417114
• PubChem SID: 46505246; 160966927; 24892669
• PubChem CID: 104625

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -3.02
• LOG S: -0.93
• Solubility (Water): 2.25e+01 g/l

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C; 2-8°C

Pharmacology Properties

• Gene Information: rat ... Grm2(24415)

Product Information

• Purity: ≥98.0% (TLC); 98%
• Empirical Formula (Hill Notation): C6H9NO6

DETAILS

DrugBank - DB03847

Drug information: experimental

Sigma Aldrich - 21880

Other Notes
Review1