L-Leucine, N-((1,1-dimethylethoxy)carbonyl)-
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Basic information
- CAS
13139-15-6- Standard SMILES
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O- InChIKey
MDXGYYOJGPFFJL-QMMMGPOBSA-N- Molecular formula
- C11H21NO4
- Average molar mass
- 231.29 g/mol
- Monoisotopic mass
- 231.14705815
Overview
N(alpha)-t-butoxycarbonyl-L-leucine is a L-leucine derivative obtained by the substitution of a t-butoxycarbonyl group on the nitrogen atom. It is a carbamate ester and a L-leucine derivative.
Names & identifiers
- Preferred name
- L-Leucine, N-((1,1-dimethylethoxy)carbonyl)-
- IUPAC
- (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
- English name
- BOC-L-Leucine
- Molecular formula
- C11H21NO4
- Molecular weight
- 231.29
Names & synonyms
tert-Butoxycarbonyl-L-leucineN-tert-ButoxycarbonylleucineN-tert-Butyloxycarbonyl-L-leucinetert-Butyloxycarbonyl-L-leucinetert-ButyloxycarbonylleucineNSC 108690L-Leucine, N-[(1,1-dimethylethoxy)carbonyl]-N-((1,1-Dimethylethoxy)carbonyl)-L-leucineN-[(1,1-Dimethylethoxy)carbonyl]-L-leucineLeucine, N-carboxy-, N-tert-butyl ester, L-EINECS 236-073-2Boc-Leu-OH monohydrate
Show more names
BOC-LEU-OHBOC-LEUBOC-L-LEU-OHN-Boc-L-leucineBOC-L-LeuBOC-LEU-OH·H2ON-TERT-BUTOXYCARBONYL-L-LEUCINEn-[(1,1-dimethylethoxy)carbonyl]-l-leucinBoc-Leu-OH·H
DTXSID80884507L-Leucine, N-((1,1-dimethylethoxy)carbonyl)-RefChem:796793DTXCID901023943Leucine, N-carboxy-, N-tert-butyl ester, L-(8CI)236-073-213139-15-6Boc-L-leucine
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 255
Physicochemical properties
- Melting point
- 85 · 85-87 °C
- Boiling point
- 356 · 356.0±25.0 °C(Predicted)
- Density
- 1.061 · 1.061±0.06 g/cm3(Predicted)
- refractive index
- -25 ° · -25 ° (C=2, AcOH)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- pka
- 4.02 · 4.02±0.21(Predicted)
- form
- Powder
- color
- White
- optical activity
- 20 · [α]20/D 25±0.5°, c = 2% in acetic acid
- BRN
- 1711814 · 1711814
- InChI
- InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1
- InChIKey
- URQQEIOTRWJXBA-QRPNPIFTSA-N
- SMILES
- C(O)(=O)[C@H](CC(C)C)NC(OC(C)(C)C)=O
- CAS DataBase Reference
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 80% (4 of 5) of all reports.
Warning
H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (20%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29241990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationL-Leucine, N-[(1,1-dimethylethoxy)carbonyl]-: ACTIVE
Applications
UsesProtected amino acid with antimicrobial activity.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: BOC-L-Leucine， also called N(alpha)-t-butoxycarbonyl-L-leucine is a L-leucine derivative obtained by the substitution of a t-butoxycarbonyl group on the nitrogen atom. It is a carbamate ester and a L-leucine derivative.
Related reactions
181 records
Compound notes
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