Basic information
- CAS
90495-23-1- Standard SMILES
COC(=O)C(NC(=O)Nc1ccccc1)C(C)C- InChIKey
VWBHGKPYFIEYDT-UHFFFAOYSA-N- Molecular formula
- C13H18N2O3
- Average molar mass
- 250.29 g/mol
- Monoisotopic mass
- 250.13174244
Names & identifiers
- Preferred name
- Methyl 3-methyl-2-(3-phenylureido)butanoate
- IUPAC
- methyl 3-methyl-2-(phenylcarbamoylamino)butanoate
- English name
- methyl 2-[(anilinocarbonyl)amino]-3-methylbutanoate
- Molecular formula
- C13H18N2O3
- Molecular weight
- 250.29
Names & synonyms
methyl 3-methyl-2-(3-phenylureido)butanoatemethyl 3-methyl-2-(phenylcarbamoylamino)butanoateTimTec1_001965Oprea1_575440CBDivE_004223methyl 2-[(anilinocarbonyl)amino]-3-methylbutanoateF0348-1896HMS1539J07AKOS001281228AKOS016311725CCG-10457990495-23-1
Show more names
Valine, N-[(phenylamino)carbonyl]-, methyl ester
ST026555AS-871/34563015SR-01000405690methyl 3-methyl-2-[(phenylcarbamoyl)amino]butanoateSR-01000405690-1methyl 3-methyl-2-[(N-phenylcarbamoyl)amino]butanoateZ170335973-METHYL-2-(3-PHENYL-UREIDO)-BUTYRIC ACID METHYL ESTER
Database identifiers
- CAS
90495-23-1- PubChem CID
- 2787250
- EC Number
- 151-436-4
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 286
Physicochemical properties
- Melting point
- 98 · 98-101 °C
- Boiling point
- 348 · 348.0±34.0 °C(Predicted)
- Density
- 1.147 · 1.147±0.06 g/cm3(Predicted)
- pka
- 10.86 · 10.86±0.46(Predicted)
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (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 CategoriesEye Irrit. 2 (100%)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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