(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpent-4-enoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 38525
• Molecular Formular: C23H42N2O4
• Molecular Mass: 410.59058
• Monoisotopic Mass: 410.31445783
• SMILES: CC(=C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C.C1(CCCCC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CC(=C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C11H19NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h11-13H,1-10H2;8H,1,6H2,2-5H3,(H,12,15)(H,13,14)/t;8-/m.0/s1
• InChIKey: ZRIOKRZSXPPREV-WDBKTSHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpent-4-enoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpent-4-enoic acid; dicha
• Synonyms: (S)-2-(Boc-amino)-4-methyl-4-pentenoic acid dicyclohexylamine salt; Boc-4,5-dehydro-Leu-OH.DCHA; N-Boc-4,5-dehydro-L-leucine dicyclohexylamine salt; (S)-2-(Boc-amino)-4-methyl-4-pentenoic acid (dicyclohexylammonium) salt; Boc-4,5-dehydro-L-leucine (dicyclohexylammonium) salt; Boc-4,5-dehydro-Leu-OH (dicyclohexylammonium) salt; Boc-4,5-dehydro-L-leu-OH . DCHA; N-Boc-4,5-脱氢-L-亮氨酸二环己基胺盐; (S)-2-(Boc-氨基)-4-甲基-4-戊烯酸 二环己基铵盐; Boc-4,5-脱氢-L-亮氨酸 二环己基铵盐; Boc-4,5-脱氢-Leu-OH 二环己基铵盐

Database IDs

• CAS Number: 87720-54-5
• MDL Number: MFCD00237524
• PubChem SID: 24847239; 161001832
• PubChem CID: 2755920

CALCULATED PROPERTIES

• Acid pKa: 4.144202
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44822243
• LogD (pH = 7.4): -1.250784
• Log P: 1.8198504
• Molar Refractivity: 58.8214 cm^3
• Polarizability: 23.21747 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-153°C
• Optical Rotation: +13 (c=1 in methanol)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22-36/37/38-50/53; 22-37/38-41-50/53
• Safety Statements: 26-36/37-57; 26-39-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H400-H410; H302-H315-H318-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥96.0% (HPLC); 97%
• Empirical Formula (Hill Notation): C11H19NO4·C12H23N