2,3-bis[(1S)-1,3-diaminopropoxy]butanedioic acid

• ChemBase ID: 810537
• Molecular Formular: C10H22N4O6
• Molecular Mass: 294.30488
• Monoisotopic Mass: 294.15393444
• SMILES: O(C(C(O[C@@H](CCN)N)C(=O)O)C(=O)O)[C@@H](CCN)N
• Canonical SMILES: NCC[C@H](OC(C(C(=O)O)O[C@@H](CCN)N)C(=O)O)N
• InChI: InChI=1S/C10H22N4O6/c11-3-1-5(13)19-7(9(15)16)8(10(17)18)20-6(14)2-4-12/h5-8H,1-4,11-14H2,(H,15,16)(H,17,18)/t5-,6-,7?,8?/m0/s1
• InChIKey: GUKLQONUNIWEHZ-LHZZQDSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis[(1S)-1,3-diaminopropoxy]butanedioic acid
• IUPAC Traditional name: 2,3-bis[(1S)-1,3-diaminopropoxy]butanedioic acid
• Synonyms: (S)-(-)-DIAMINOPROPANE TARTARIC ACID

Database IDs

• CAS Number: 172152-22-6

CALCULATED PROPERTIES

• Acid pKa: 3.1071754
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -11.466862
• LogD (pH = 7.4): -8.014687
• Log P: -7.1585846
• Molar Refractivity: 65.8938 cm^3
• Polarizability: 27.851044 Å^3
• Polar Surface Area: 197.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%