Basic information
- CAS
595-40-4- Standard SMILES
CC[C@](C)(N)C(=O)O- InChIKey
GCHPUFAZSONQIV-YFKPBYRVSA-N- Molecular formula
- C5H11NO2
- Average molar mass
- 117.15 g/mol
- Monoisotopic mass
- 117.07897859
Names & identifiers
- Preferred name
- L-Isovaline
- IUPAC
- (2S)-2-amino-2-methylbutanoic acid
- English name
- L-Isovaline
- Molecular formula
- C5H11NO2
- Molecular weight
- 117.15
Names & synonyms
L-Isovaline(S)-2-amino-2-methylbutanoic acid(2S)-2-amino-2-methylbutanoic acidIsovaline, L-H-D-IsoVal-OHD(-)-IsovalineMFCD00145255EBV7H5W26HButanoic acid, 2-amino-2-methyl-, (S)-Butyric acid, 2-amino-2-methyl-Butanoic acid, 2-amino-2-methyl-Isovaline L-
Show more names
NSC1019NSC 1019L-isovaline, >97%a-Me-Gly(Ethyl)-OH2,3-DimethylalanineH-alpha-Et-D-Ala-OH
(S)-2-AMINO-2-METHYLBUTYRIC ACID(2S)-2-azaniumyl-2-methylbutanoate14C-AmbL-isovaline monohydrate(+)-ISOVALINEUNII-EBV7H5W26HNSC-1019Alanine, 2-ethyl-, (L)-
Database identifiers
- CAS
595-40-4- PubChem CID
- 6971276
- DTXSID
DTXSID801016648- UNII
- EBV7H5W26H
- Nikkaji
- J9.197I
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
- Melting point
- 289.39 °C · 289.39°C (estimate)
- Boiling point
- 213.6 · 213.6±23.0 °C(Predicted)
- alpha
- 25 · D25 +11.13° (c = 5 in H2O)
- Density
- 1.2 · 1.2000 (estimate)
- refractive index
- 1.465 · 1.4650 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 2.38 · 2.38±0.10(Predicted)
- form
- Fine Crystalline Powder
- color
- White
- optical activity
- Consistent with structure
- InChI
- InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1
- InChIKey
- GCHPUFAZSONQIV-RXMQYKEDSA-N
- SMILES
- C(O)(=O)[C@](CC)(C)N
- CAS DataBase Reference
- 595 · 595-40-4(CAS DataBase Reference)
- FDA UNII
- 7 H5W26H · EBV7H5W26H
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- No
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
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.
Upstream & downstream products
Upstream raw materials
Suppliers91 total
江苏吉泰肽业科技有限公司18936337900 18936337900 · [email protected]
韶远科技(上海)有限公司4000665055 · [email protected]
江苏生康迈翔科技有限公司18217475093 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
北京依凯诺医药技术开发有限公司18518619637 · [email protected]
上海嘉莱多生物技术有限责任公司021-61732478 19946252459 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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