2-heptanamidoacetic acid

• ChemBase ID: 169869
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: OC(=O)CNC(=O)CCCCCC
• Canonical SMILES: CCCCCCC(=O)NCC(=O)O
• InChI: InChI=1S/C9H17NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
• InChIKey: RNFCYFVPNIXAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-heptanamidoacetic acid
• IUPAC Traditional name: heptanamidoacetic acid
• Synonyms: N-(1-Oxoheptyl)glycine; (Heptanoylamino)acetic Acid; 2-(Heptanoylamino)acetic Acid; N-(carboxymethyl)heptanamide; N-Heptanoylglycine

Database IDs

• CAS Number: 23783-23-5
• PubChem SID: 162264001
• PubChem CID: 10932172

CALCULATED PROPERTIES

• Acid pKa: 4.0466223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3145985
• LogD (pH = 7.4): -1.9815423
• Log P: 1.1501815
• Molar Refractivity: 48.4781 cm^3
• Polarizability: 19.073683 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H281155

An acylglycine present in urniary excretion that can be analyzed and be used as diagnostic tool for metabolic disorders, complementary to organic acids and acylcarnitine profiles.

REFERENCES

• Bonafe, L. et al.: Mol. Genetics Metab., 69, 302 (2000)