3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid

C12H15ClN2O4 — CID 66173045

IUPAC3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)NCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-12(19,10(16)17)7-15-11(18)14-6-8-2-4-9(13)5-3-8/h2-5,19H,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyMCVSVEMXTREHMT-UHFFFAOYSA-N
MW286.71 g/mol
LogP0.97
Rot. Bonds5

About 3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66173045) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66173045
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)NCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-12(19,10(16)17)7-15-11(18)14-6-8-2-4-9(13)5-3-8/h2-5,19H,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyMCVSVEMXTREHMT-UHFFFAOYSA-N
XLogP0.97
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 104643847
2-hydroxy-2-methyl-3-(pyridin-4-ylmethylcarbamoylamino)propanoic acid
CID 66172431
1-[(4-chlorophenyl)methyl]-3-[2-(4-chlorophenyl)-2-methylpropyl]urea
CID 113213436
3-[(4-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanamide
CID 56813966
1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-3-methoxy-2-methylpropyl)urea
CID 56724283
1-[(4-chlorophenyl)methyl]-3-[2-hydroxy-2-(4-phenylphenyl)propyl]urea
CID 121085776
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173969
3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172630
(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea
CID 111499071
1-[(4-chlorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213547
2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid
CID 115428681

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 66173045) is 3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)NCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is MCVSVEMXTREHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-12(19,10(16)17)7-15-11(18)14-6-8-2-4-9(13)5-3-8/h2-5,19H,6-7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 286.71 g/mol, XLogP of 0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66173045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).