(2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(tert-butoxy)phenyl]propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 130940
• Molecular Formular: C33H48N2O5
• Molecular Mass: 552.74462
• Monoisotopic Mass: 552.35632265
• SMILES: CC(C)(C)Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCc1ccccc1.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(N[C@H](C(=O)O)Cc1ccc(cc1)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C21H25NO5.C12H23N/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)26-14-16-7-5-4-6-8-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24);11-13H,1-10H2/t18-;/m0./s1
• InChIKey: FDNJRKLIHBJXIR-FERBBOLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(tert-butoxy)phenyl]propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(tert-butoxy)phenyl]propanoic acid; dicha
• Synonyms: Dicyclohexylamine (S)-2-(((benzyloxy)carbonyl)amino)-3-(4-(tert-butoxy)phenyl)propanoate; Z-Tyr(tBu)-OH (dicyclohexylammonium) salt; N-Cbz-O-t-butyl-L-tyrosine (dicyclohexylammonium) salt; N-Z-O-tert-butyl-L-tyrosine (dicyclohexylammonium) salt; N-Cbz-O-叔丁基-L-酪氨酸 二环己基铵盐; N-Z-O-叔丁基-L-酪氨酸 二环己基铵盐; Z-Tyr(tBu)-OH 二环己基铵盐

Database IDs

• CAS Number: 16879-90-6
• EC Number: 240-910-7
• MDL Number: MFCD00038245
• Beilstein Number: 4100570
• PubChem SID: 162225218; 24890245
• PubChem CID: 14162127

CALCULATED PROPERTIES

• Acid pKa: 3.4680643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.114159
• LogD (pH = 7.4): 0.7518349
• Log P: 4.136514
• Molar Refractivity: 101.0651 cm^3
• Polarizability: 39.58713 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 158-161 °C
• Optical Rotation: [α]20/D +34±1°, c = 2% in ethanol

Safety Information

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

Product Information

• Purity: ≥99.0% (NT); 95+%
• Grade: puriss.
• Empirical Formula (Hill Notation): C21H25NO5 · C12H23N