Basic information
- CAS
465-58-7- Standard SMILES
CCC(C)(N)C(=O)O- InChIKey
GCHPUFAZSONQIV-UHFFFAOYSA-N- Molecular formula
- C5H11NO2
- Average molar mass
- 117.15 g/mol
- Monoisotopic mass
- 117.07897859
Overview
RN given refers to parent cpd(L)-isomer
Names & identifiers
- Preferred name
- Isovaline
- IUPAC
- 2-amino-2-methylbutanoic acid
- English name
- 2-Amino-2-methylbutyric acid
- Molecular formula
- C5H11NO2
- Molecular weight
- 117.15
Names & synonyms
Isovaline595-40-42-Ethylalaninealpha-EthylalanineDTXSID70974906alpha-Amino-2-methylbutanoic acidRefChem:792442DTXCID108183552-Amino-2-methylbutyric acid2-Amino-2-methylbutanoic acidDL-Isovaline465-58-7
Show more names
2-AMINO-2-METHYL-BUTYRIC ACID, RAC2-AMINO-2-METHYLBUTYRIC ACID USP/EP/BP
595-39-12-amino-2-methyl-butanoic acidIsovaline, DL-DL-2-Amino-2-methylbutyric acidMFCD00272968(Dl)-2-amino-2-methyl-butanoic acid2-Amino-2-methylbutanoateJUL973T11C
Database identifiers
- CAS
465-58-7、595-39-1、595-40-4- PubChem CID
- 94744
- DTXSID
DTXSID70974906- UNII
- JUL973T11C
- EC Number
- 857-182-7
- Nikkaji
- J1.205J
Properties
Computed structural properties
- XLogP
- -2.3
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 103
Physicochemical properties
- InChI
- InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)
- InChIKey
- GCHPUFAZSONQIV-UHFFFAOYSA-N
- SMILES
- C(N)(C)(CC)C(=O)O
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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
Regulatory InformationIsovaline: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Applications
Usesa-Me-Gly(Ethyl)-OH is used in preparation of peptide compound comprising highly sterically hindered amino acid via reaction of electron-withdrawing group-protected N-unsubstituted-α,α-disubstituted amino acid with peptide followed by N-alkylation.
Suppliers42 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Syntechem Co.,Ltd[email protected]
上海萃森医药科技有限公司13472757003
上海相辉医药科技有限公司13761987713 · [email protected]
泰州天鸿生化科技有限公司0523-86132544 15366717810 · [email protected]
泰州天鸿生化科技有限公司15366717998 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
上海创赛科技有限公司400-6087598 15021221957 · [email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
湖北恒绿源科技有限公司
Related reactions
2 records
Compound notes
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