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

• ChemBase ID: 156130
• Molecular Formular: C21H34N2O6
• Molecular Mass: 410.50446
• Monoisotopic Mass: 410.24168682
• SMILES: 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)C)(C)C
• InChI: InChI=1S/C15H21NO6.C6H13N/c1-9(13(17)18)16-14(19)22-15(2,3)10-6-11(20-4)8-12(7-10)21-5;7-6-4-2-1-3-5-6/h6-9H,1-5H3,(H,16,19)(H,17,18);6H,1-5,7H2/t9-;/m0./s1
• InChIKey: WRUNODUSVUZAEL-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102814-11-9
• MDL Number: MFCD00235844
• PubChem SID: 24886886; 162250268
• PubChem CID: 2729197

CALCULATED PROPERTIES

• Acid pKa: 3.2451136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2691
• LogD (pH = 7.4): -1.4714519
• Log P: 1.9657087
• Molar Refractivity: 78.1607 cm^3
• Polarizability: 30.7542 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C15H21NO6 · C6H13N

DETAILS

Sigma Aldrich - 75827

Other Notes
Ddz protected alanine, the Ddz protection is cleavable by weak acids (in the presence of tBu side-chain protections) and upon irradiation1