Basic information
- CAS
5699-79-6- Standard SMILES
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)O- InChIKey
MIYQNOPLWKCHED-JTQLQIEISA-N- Molecular formula
- C12H15NO3
- Average molar mass
- 221.25 g/mol
- Monoisotopic mass
- 221.10519334
Names & identifiers
- Preferred name
- (2S)-3-methyl-2-(phenylformamido)butanoic acid
- IUPAC
- (2S)-2-benzamido-3-methylbutanoic acid
- English name
- Bz-Val-OH
- Molecular formula
- C12H15NO3
- Molecular weight
- 221.25
Names & synonyms
(2S)-3-methyl-2-(phenylformamido)butanoic acidRefChem:398597963-188-1Bz-Val-OH5699-79-6(S)-2-Benzamido-3-methylbutanoic acidBenzoyl-L-ValineMFCD00066064(2S)-2-benzamido-3-methylbutanoic acidN-benzoyl-L-valineMLS000773499SCHEMBL1168553
Show more names
BZ-VALINEBZO-VAL-OHBz-L-Val-OHL-Valine, N-benzoyl-N-ALPHA-BENZOYL-L-VALINE(S)-2-(Benzoylamino)-3-methylbutyric acid
CHEMBL1894739MIYQNOPLWKCHED-JTQLQIEISA-NHMS2712E22AKOS001046585NCGC00246050-01AS-48727SMR000364238SY216597
Database identifiers
- CAS
5699-79-6- PubChem CID
- 730290
- ChEMBL
CHEMBL1894739- EC Number
- 963-188-1
- Nikkaji
- J231.984E
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 257
Experimental & physicochemical properties
Solubility>33.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 127 °C · 127 °C
- Boiling point
- 451.8 · 451.8±28.0 °C(Predicted)
- Density
- 1.157 · 1.157±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 3.79 · 3.79±0.10(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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
Warning
H315 (100%): 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)
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers13 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
成都创科诚生物科技有限公司028-028-0000000 13008177686 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
江苏洪珉药业有限公司18221292452 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
上海研邦医药科技有限公司15618536883 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
4 records
Compound notes
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