3-{2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}propanoic acid

• ChemBase ID: 250796
• Molecular Formular: C11H16N2O4
• Molecular Mass: 240.25574
• Monoisotopic Mass: 240.111007
• SMILES: N1(C(=O)NC2(C1=O)CCCCC2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)NC2(C1=O)CCCCC2
• InChI: InChI=1S/C11H16N2O4/c14-8(15)4-7-13-9(16)11(12-10(13)17)5-2-1-3-6-11/h1-7H2,(H,12,17)(H,14,15)
• InChIKey: HPZBMCUGRSSCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}propanoic acid
• IUPAC Traditional name: 3-{2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}propanoic acid
• Synonyms: 3-(2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)propanoic acid

Database IDs

• CAS Number: 19282-94-1
• MDL Number: MFCD07687290
• PubChem SID: 164306706
• PubChem CID: 7131517

CALCULATED PROPERTIES

• Acid pKa: 4.2591314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.74702203
• LogD (pH = 7.4): -2.47653
• Log P: 0.5158693
• Molar Refractivity: 57.7808 cm^3
• Polarizability: 22.60945 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 0.038

Product Information

• Purity: 95%