(2S)-2-{[(benzyloxy)carbonyl]amino}-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid; cyclohexanamine

• ChemBase ID: 152103
• Molecular Formular: C30H45N5O7S
• Molecular Mass: 619.7726
• Monoisotopic Mass: 619.30396981
• SMILES: Cc1cc(c(c(c1S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1)C)C)OC.C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.COc1cc(C)c(c(c1C)C)S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H32N4O7S.C6H13N/c1-15-13-20(34-4)16(2)17(3)21(15)36(32,33)28-23(25)26-12-8-11-19(22(29)30)27-24(31)35-14-18-9-6-5-7-10-18;7-6-4-2-1-3-5-6/h5-7,9-10,13,19H,8,11-12,14H2,1-4H3,(H,27,31)(H,29,30)(H3,25,26,28);6H,1-5,7H2/t19-;/m0./s1
• InChIKey: MDRGEGBEEQDQPG-FYZYNONXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid; cyclohexanamine; (2S)-2-{[(benzyloxy)carbonyl]amino}-5-[1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid; cyclohexanamine
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid; cyclohexylamine; (2S)-2-{[(benzyloxy)carbonyl]amino}-5-[1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid; cyclohexylamine
• Synonyms: Z-Arg(Mtr)-OH CHA; Nα-Z-Nω-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)-L-arginine cyclohexylammonium salt; Z-Arg(Mtr)-OH cyclohexylammonium salt; Nα-苄氧羰基-Nω-(4-甲氧基-2,3,6-三甲基苯磺酰基)-L-精氨酸 环己铵盐; Z-Arg(Mtr)-OH 环己铵盐

Database IDs

• CAS Number: 80745-09-1
• MDL Number: MFCD00057997
• Beilstein Number: 5713370
• PubChem SID: 162246248; 24890366
• PubChem CID: 13385652

CALCULATED PROPERTIES

• Acid pKa: 3.337221
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.7596121
• LogD (pH = 7.4): 0.3969132
• Log P: 1.9975181
• Molar Refractivity: 144.3837 cm^3
• Polarizability: 52.120445 Å^3
• Polar Surface Area: 166.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC); 95+%
• Empirical Formula (Hill Notation): C24H32N4O7S · C6H13N

DETAILS

Sigma Aldrich - 96918

Packaging
5 g in poly bottle