3-Methyl-2-((phenylcarbamoyl)amino)butanoic acid
Basic information
- CAS
827612-15-7- Standard SMILES
CC(C)C(NC(=O)Nc1ccccc1)C(=O)O- InChIKey
IIJAEFRNONKHQP-UHFFFAOYSA-N- Molecular formula
- C12H16N2O3
- Average molar mass
- 236.27 g/mol
- Monoisotopic mass
- 236.11609238
Names & identifiers
- Preferred name
- 3-Methyl-2-((phenylcarbamoyl)amino)butanoic acid
- IUPAC
- 3-methyl-2-(phenylcarbamoylamino)butanoic acid
- English name
- 2-[(Anilinocarbonyl)amino]-3-methylbutanoic acid
- Molecular formula
- C12H16N2O3
- Molecular weight
- 236.27
Names & synonyms
3-methyl-2-[(phenylcarbamoyl)amino]butanoic acid3-Methyl-2-((phenylcarbamoyl)amino)butanoic acidRefChem:503586874-414-284860-35-52-[(anilinocarbonyl)amino]-3-methylbutanoic acid3-methyl-2-(phenylcarbamoylamino)butanoic AcidN-(anilinocarbonyl)valineMFCD004838433-Methyl-2-(3-phenylureido)butanoic acidDTXSID30387932N-(Phenylcarbamoyl)valine
Show more names
Rimantadine Impurity 9L-Valine, N-[(phenylamino)carbonyl]-(2R)-2-(cyclohexylcarbamoylamino)-3-methyl-butanoate
SCHEMBL20335126ALBB-024117AKOS000263984AKOS0163024873-Methyl-2-(3-phenylureido)butanoicacidLS-07770ST056190CS-0221303
Database identifiers
- CAS
827612-15-7、84860-35-5- PubChem CID
- 2944809
- DTXSID
DTXSID30387932- EC Number
- 874-414-2
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 273
Physicochemical properties
- Melting point
- 161 · 161-163 °C(Solv: ethanol (64-17-5))
- Boiling point
- 387.8 · 387.8±34.0 °C(Predicted)
- Density
- 1.225 · 1.225±0.06 g/cm3(Predicted)
- pka
- 4.2 · 4.20±0.10(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
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
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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Compound notes
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