3,5-bis[(3S)-3-amino-3-carboxypropyl]-2-[(4S)-4-amino-4-carboxybutyl]-1-[(5S)-5-amino-5-carboxypentyl]pyridin-1-ium

• ChemBase ID: 105568
• Molecular Formular: C24H40N5O8+
• Molecular Mass: 526.6031
• Monoisotopic Mass: 526.28768827
• SMILES: N[C@@H](CCCC[n+]1cc(CC[C@H](N)C(=O)O)cc(CC[C@H](N)C(=O)O)c1CCC[C@H](N)C(=O)O)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CCCC[n+]1cc(CC[C@@H](C(=O)O)N)cc(c1CCC[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t16-,17-,18-,19-/m0/s1
• InChIKey: RGXCTRIQQODGIZ-VJANTYMQSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis[(3S)-3-amino-3-carboxypropyl]-2-[(4S)-4-amino-4-carboxybutyl]-1-[(5S)-5-amino-5-carboxypentyl]pyridin-1-ium
• IUPAC Traditional name: 3,5-bis[(3S)-3-amino-3-carboxypropyl]-2-[(4S)-4-amino-4-carboxybutyl]-1-[(5S)-5-amino-5-carboxypentyl]pyridin-1-ium
• Synonyms: ISODESMOSINE

Database IDs

• CAS Number: 991-01-5
• PubChem SID: 162092593
• PubChem CID: 71299727

CALCULATED PROPERTIES

• Acid pKa: 1.0397295
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -13.82377
• LogD (pH = 7.4): -13.83577
• Log P: -13.8239565
• Molar Refractivity: 133.3518 cm^3
• Polarizability: 52.80266 Å^3
• Polar Surface Area: 257.16 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02191379

From Bovine Neck Ligament Purity: 99% by amino acid analysis Crystalline powder. Hygroscopic