(2S)-2-{[(benzyloxy)carbonyl]amino}-5-{[(1E)-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-sulfonamido)imino]methyl]amino}pentanoic acid; cyclohexanamine

• ChemBase ID: 288186
• Molecular Formular: C34H51N5O7S
• Molecular Mass: 673.86304
• Monoisotopic Mass: 673.35092
• SMILES: O=C(O)[C@H](CCCN/C=N/NS(=O)(=O)c1c(C)c(C)c2c(CCC(C)(C)O2)c1C)NC(=O)OCc1ccccc1.NC1CCCCC1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCN/C=N/NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(O2)(C)C)OCc1ccccc1.NC1CCCCC1
• InChI: InChI=1S/C28H38N4O7S.C6H13N/c1-18-19(2)25(20(3)22-13-14-28(4,5)39-24(18)22)40(36,37)32-30-17-29-15-9-12-23(26(33)34)31-27(35)38-16-21-10-7-6-8-11-21;7-6-4-2-1-3-5-6/h6-8,10-11,17,23,32H,9,12-16H2,1-5H3,(H,29,30)(H,31,35)(H,33,34);6H,1-5,7H2/t23-;/m0./s1
• InChIKey: MWINDDMXANTXQR-BQAIUKQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-5-{[(1E)-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-sulfonamido)imino]methyl]amino}pentanoic acid; cyclohexanamine
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-5-{[(1E)-(2,2,5,7,8-pentamethyl-3,4-dihydro-1-benzopyran-6-sulfonamidoimino)methyl]amino}pentanoic acid; cyclohexylamine
• Synonyms: Z-Arg(PMC)-OH CHA

Database IDs

• CAS Number: 112160-33-5
• PubChem SID: 180673717
• PubChem CID: 73424736

CALCULATED PROPERTIES

• Acid pKa: 3.7655003
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 2.5713031
• LogD (pH = 7.4): 1.1403817
• Log P: 3.8599179
• Molar Refractivity: 151.0692 cm^3
• Polarizability: 58.65495 Å^3
• Polar Surface Area: 155.42 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%