bis((2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-5-carbamimidamidopentanoic acid); sulfuric acid

• ChemBase ID: 130966
• Molecular Formular: C20H44N10O12S
• Molecular Mass: 648.68816
• Monoisotopic Mass: 648.2860879
• SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)N)O.C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)N)O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)[C@H](O)C.N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)[C@H](O)C
• InChI: InChI=1S/2C10H21N5O4.H2O4S/c2*1-5(16)7(11)8(17)15-6(9(18)19)3-2-4-14-10(12)13;1-5(2,3)4/h2*5-7,16H,2-4,11H2,1H3,(H,15,17)(H,18,19)(H4,12,13,14);(H2,1,2,3,4)/t2*5-,6+,7+;/m11./s1
• InChIKey: PPZXSKKWYLGKOO-DHRNAUBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-5-carbamimidamidopentanoic acid); sulfuric acid
• IUPAC Traditional name: bis((2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-5-carbamimidamidopentanoic acid); sulfuric acid
• Synonyms: Thr-Arg

Database IDs

• CAS Number: 108320-96-3
• MDL Number: MFCD00058305
• PubChem SID: 162225244
• PubChem CID: 71308365

CALCULATED PROPERTIES

• Acid pKa: 3.5874188
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -6.606912
• LogD (pH = 7.4): -4.9104204
• Log P: -4.3080244
• Molar Refractivity: 77.183 cm^3
• Polarizability: 26.182856 Å^3
• Polar Surface Area: 174.55 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Compostion: Peptide content, ≥65%