(2S)-5-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 156587
• Molecular Formular: C29H46N2O6
• Molecular Mass: 518.68534
• Monoisotopic Mass: 518.3355872
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OCc1ccccc1)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO6.C12H23N/c1-17(2,3)24-16(22)18-13(15(20)21)9-10-14(19)23-11-12-7-5-4-6-8-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21);11-13H,1-10H2/t13-;/m0./s1
• InChIKey: PLGYLOMCRIZGSY-ZOWNYOTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-5-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]-5-oxopentanoic acid; dicha
• Synonyms: Boc-L-glutamic acid 5-benzyl ester (dicyclohexylammonium) salt; Boc-Glu(OBzl)-OH (dicyclohexylammonium) salt; Boc-L-谷氨酸-5-苄酯 二环己基铵盐; Boc-Glu(OBzl)-OH 二环己基铵盐

Database IDs

• CAS Number: 13574-84-0
• EC Number: 237-008-0
• MDL Number: MFCD00051281
• Beilstein Number: 4098908
• PubChem SID: 162250724
• PubChem CID: 2724759

CALCULATED PROPERTIES

• Acid pKa: 3.7337904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6644428
• LogD (pH = 7.4): -0.8609401
• Log P: 2.4306026
• Molar Refractivity: 85.5424 cm^3
• Polarizability: 33.835136 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140-142 °C
• Optical Rotation: [α]20/D +13.0±0.5°, c = 1% in methanol

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)
• Empirical Formula (Hill Notation): C17H23NO6 · C12H23N