(2S)-2-[({[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbonyl)amino]-4-methylpentanoic acid; cyclohexanamine

• ChemBase ID: 156660
• Molecular Formular: C24H40N2O6
• Molecular Mass: 452.5842
• Monoisotopic Mass: 452.28863701
• SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)c1cc(cc(c1)OC)OC.C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.COc1cc(OC)cc(c1)C(OC(=O)N[C@H](C(=O)O)CC(C)C)(C)C
• InChI: InChI=1S/C18H27NO6.C6H13N/c1-11(2)7-15(16(20)21)19-17(22)25-18(3,4)12-8-13(23-5)10-14(9-12)24-6;7-6-4-2-1-3-5-6/h8-11,15H,7H2,1-6H3,(H,19,22)(H,20,21);6H,1-5,7H2/t15-;/m0./s1
• InChIKey: IGGKUCSJMXCZPW-RSAXXLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[({[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbonyl)amino]-4-methylpentanoic acid; cyclohexanamine
• IUPAC Traditional name: (2S)-2-[({[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbonyl)amino]-4-methylpentanoic acid; cyclohexylamine
• Synonyms: Ddz-L-leucine cyclohexylammonium salt; Ddz-Leu-OH cyclohexylammonium salt; Ddz-L-亮氨酸 环己铵盐; Ddz-Leu-OH 环己铵盐

Database IDs

• CAS Number: 329323-33-3
• MDL Number: MFCD00235855
• PubChem SID: 162250797; 24886944
• PubChem CID: 2729217

CALCULATED PROPERTIES

• Acid pKa: 3.4792166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2081724
• LogD (pH = 7.4): -0.16166998
• Log P: 3.2198188
• Molar Refractivity: 91.8343 cm^3
• Polarizability: 36.24275 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

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% (HPLC)
• Empirical Formula (Hill Notation): C18H27NO6 · C6H13N