(2S)-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 135560
• Molecular Formular: C19H34N2O4
• Molecular Mass: 354.48426
• Monoisotopic Mass: 354.25185758
• SMILES: C[C@@H](C(=O)O)NC(=O)OCC=C.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.C=CCOC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C12H23N.C7H11NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-4-12-7(11)8-5(2)6(9)10/h11-13H,1-10H2;3,5H,1,4H2,2H3,(H,8,11)(H,9,10)/t;5-/m.0/s1
• InChIKey: WMDONTOVXUGLIK-ZSCHJXSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propanoic acid; dicha
• Synonyms: N-Allyloxycarbonyl-L-alanine (dicyclohexylammonium) salt; Alloc-L-alanine (dicyclohexylammonium) salt; Alloc-Ala-OH (dicyclohexylammonium) salt; N-烯丙氧羰基-L-丙氨酸 二环己基铵盐; 烯丙氧羰基-L-丙氨酸 二环己基铵盐; Alloc-Ala-OH 二环己基铵盐

Database IDs

• CAS Number: 115491-98-0
• MDL Number: MFCD02259515
• Beilstein Number: 4623964
• PubChem SID: 162229834; 24848899
• PubChem CID: 16211292

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16547571
• LogD (pH = 7.4): 0.28951243
• Log P: 3.4056625
• Molar Refractivity: 56.7218 cm^3
• Polarizability: 22.937813 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-142 °C
• Optical Rotation: [α]20/D +1.3±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: ≥98.0%
• Empirical Formula (Hill Notation): C7H11NO4 · C12H23N