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

• ChemBase ID: 156161
• Molecular Formular: C26H42N2O8
• Molecular Mass: 510.62028
• Monoisotopic Mass: 510.29411631
• SMILES: CC(C)(C)OC(=O)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(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C20H29NO8.C6H13N/c1-19(2,3)28-16(22)11-15(17(23)24)21-18(25)29-20(4,5)12-8-13(26-6)10-14(9-12)27-7;7-6-4-2-1-3-5-6/h8-10,15H,11H2,1-7H3,(H,21,25)(H,23,24);6H,1-5,7H2/t15-;/m0./s1
• InChIKey: MAKVYSOFEOTACW-RSAXXLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(tert-butoxy)-2-[({[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbonyl)amino]-4-oxobutanoic acid; cyclohexanamine
• IUPAC Traditional name: (2S)-4-(tert-butoxy)-2-[({[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbonyl)amino]-4-oxobutanoic acid; cyclohexylamine
• Synonyms: Ddz-L-aspartic acid 4-tert-butyl ester cyclohexylammonium salt; Ddz-Asp(OtBu)-OH cyclohexylammonium salt; Ddz-L-天冬氨酸4-叔丁酯 环己铵盐; Ddz-Asp(OtBu)-OH 环己铵盐

Database IDs

• CAS Number: 198487-68-2
• MDL Number: MFCD00235849
• PubChem SID: 24886766; 162250299
• PubChem CID: 2729208

CALCULATED PROPERTIES

• Acid pKa: 3.3843462
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.42121524
• LogD (pH = 7.4): -0.88306904
• Log P: 2.5237505
• Molar Refractivity: 102.7708 cm^3
• Polarizability: 40.75945 Å^3
• Polar Surface Area: 120.39 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% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C20H29NO8 · C6H13N