Basic information
- CAS
13139-16-7- Standard SMILES
CCC(C)C(NC(=O)OC(C)(C)C)C(=O)O- InChIKey
QJCNLJWUIOIMMF-UHFFFAOYSA-N- Molecular formula
- C11H21NO4
- Average molar mass
- 231.29 g/mol
- Monoisotopic mass
- 231.14705815
Names & identifiers
- Preferred name
- 2-((Tert-butoxycarbonyl)amino)-3-methylpentanoic acid
- IUPAC
- 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
- English name
- BOC-L-Isoleucine
- Molecular formula
- C11H21NO4
- Molecular weight
- 231.29
Names & synonyms
2-((tert-Butoxycarbonyl)amino)-3-methylpentanoic acidRefChem:450137949-640-02390474-63-0Boc-DL-isoleucineBOC-L-allo-IsoleucineMFCD016057212-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoic acid2-(BOC-AMINO)-3-METHYLPENTANOIC ACID2-(TERT-BUTOXYCARBONYLAMINO)-3-METHYLPENTANOIC ACIDtert-Butoxycarbonylisoleucine97011-05-7
Show more names
BOC-ILE-OH(Tert-butoxycarbonyl)-L-isoleucineBoc-lle-OHBoc-L-lle-OHN-Boc-L-isoleucineBOC-ISOLEUCINEBOC-L-IleBoc-lIe-OHBoc-L-Isovaline
tert-Butyloxycarbonylisoleucinetert-Butyloxycarbonyl-L-isoleucineN-tert-Butoxycarbonyl-L-isoleucine(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acidN-(tert-Butyloxycarbonyl)-L-isoleucineBoc-Ile-OH hydrateBOC-(2R,3S)-2-amino-3-methylpentanoic acidN-[(1,1-Dimethylethoxy)carbonyl]-L-isoleucine
Database identifiers
- CAS
13139-16-7
Properties
Computed structural properties
- XLogP
- 1.6
- 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
- 257
Physicochemical properties
- Melting point
- 66 · 66-69 °C(lit.)
- alpha
- 2 · 2 º (c=2,CH3COOH)
- Boiling point
- 373.37 °C · 373.37°C (rough estimate)
- Density
- 1.1202 · 1.1202 (rough estimate)
- refractive index
- 2.7 ° · 2.7 ° (C=2, AcOH)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Acetic Acid, DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.03 · 4.03±0.22(Predicted)
- color
- White to Off-White
- optical activity
- 20 · [α]20/D +2.7°, c = 2 in acetic acid
- Water Solubility
- Soluble in methanol. Insoluble in water.
- BRN
- 1711700 · 1711700
- Major Application
- peptide synthesis
- InChI
- 1S/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29241990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesN-Boc-L-isoleucine is used to prepare BOC-L-isoleucine hydroxysuccinimide ester by using 1-hydroxybenzotriazole and 1-ethyl-3-carbodiimide hydrochloride.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
16 records
Compound notes
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