(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[1-(4-methylbenzenesulfonyl)-1H-imidazol-4-yl]propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 293631
• Molecular Formular: C30H46N4O6S
• Molecular Mass: 590.77444
• Monoisotopic Mass: 590.31380621
• SMILES: O=C(O)[C@@H](NC(=O)OC(C)(C)C)Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1.C1(NC2CCCCC2)CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ncn(c1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H23N3O6S.C12H23N/c1-12-5-7-14(8-6-12)28(25,26)21-10-13(19-11-21)9-15(16(22)23)20-17(24)27-18(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,22,23);11-13H,1-10H2/t15-;/m0./s1
• InChIKey: RNRUVXUHYUOWJW-RSAXXLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[1-(4-methylbenzenesulfonyl)-1H-imidazol-4-yl]propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-[1-(4-methylbenzenesulfonyl)imidazol-4-yl]propanoic acid; dicha
• Synonyms: Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)amino)-3-(1-tosyl-1H-imidazol-4-yl)propanoate

Database IDs

• CAS Number: 65057-34-3
• MDL Number: MFCD00039005
• PubChem SID: 180679162
• PubChem CID: 6455009

CALCULATED PROPERTIES

• Acid pKa: 2.9210231
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.43619066
• LogD (pH = 7.4): -1.5350006
• Log P: 1.0790894
• Molar Refractivity: 100.4278 cm^3
• Polarizability: 39.89725 Å^3
• Polar Surface Area: 127.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%