(1s,3s)-1-aminocyclobutane-1,3-dicarboxylic acid

• ChemBase ID: 267637
• Molecular Formular: C6H9NO4
• Molecular Mass: 159.13996
• Monoisotopic Mass: 159.05315777
• SMILES: [C@]1(C(=O)O)(C[C@@H](C(=O)O)C1)N
• Canonical SMILES: OC(=O)[C@@H]1C[C@@](C1)(N)C(=O)O
• InChI: InChI=1S/C6H9NO4/c7-6(5(10)11)1-3(2-6)4(8)9/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-,6+
• InChIKey: GGMYWPBNZXRMME-MYNUVTBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,3s)-1-aminocyclobutane-1,3-dicarboxylic acid
• IUPAC Traditional name: (1s,3s)-1-aminocyclobutane-1,3-dicarboxylic acid
• Synonyms: 1-aminocyclobutane-1,3-dicarboxylic acid

Database IDs

• MDL Number: MFCD00153764
• PubChem SID: 164323547
• PubChem CID: 1214

CALCULATED PROPERTIES

• Acid pKa: 1.7596697
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.4631877
• LogD (pH = 7.4): -6.1507974
• Log P: -3.100464
• Molar Refractivity: 34.0953 cm^3
• Polarizability: 13.802411 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.814

Product Information

• Purity: 95%