(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 148056
• Molecular Formular: C22H42N2O4S
• Molecular Mass: 430.64488
• Monoisotopic Mass: 430.28652883
• SMILES: CC(C)(C)OC(=O)N[C@H](CCSC)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CSCC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C10H19NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4/h11-13H,1-10H2;7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t;7-/m.1/s1
• InChIKey: SKDIPRMGDVUUQO-HMZWWLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoic acid; dicha
• Synonyms: N-(tert-Butoxycarbonyl)-D-methionine (dicyclohexylammonium) salt; Boc-D-methionine (dicyclohexylammonium) salt; Boc-D-Met-OH (dicyclohexylammonium) salt; N-(叔丁氧羰基)-D-甲硫氨酸 二环己基铵盐; Boc-D-甲硫氨酸 二环己基铵盐; Boc-D-Met-OH 二环己基铵盐

Database IDs

• CAS Number: 61315-59-1
• EC Number: 262-707-2
• MDL Number: MFCD00038890
• PubChem SID: 24849115; 162242235; 24861403
• PubChem CID: 6454153

CALCULATED PROPERTIES

• Acid pKa: 4.065569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.118173614
• LogD (pH = 7.4): -1.5554483
• Log P: 1.5648144
• Molar Refractivity: 62.459 cm^3
• Polarizability: 24.70359 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143 °C(lit.)
• Optical Rotation: [α]20/D -27°, c = 1 in chloroform

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% (TLC); 98%
• Grade: purum
• Linear Formula: CH3SCH2CH2CH[NHCO2C(CH3)3]CO2H·(C6H11)2NH
• Empirical Formula (Hill Notation): C10H19NO4S · C12H23N

DETAILS

Sigma Aldrich - 346365

Packaging
5 g in glass bottle