3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid

C13H17ClN2O3 — CID 115428746

IUPAC3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)NCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-13(2,11(17)18)8-16-12(19)15-7-9-4-3-5-10(14)6-9/h3-6H,7-8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyOCQRNJQJDZUZHT-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.25
Rot. Bonds5

About 3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid

3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid (PubChem CID 115428746) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
PubChem CID115428746
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)NCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-13(2,11(17)18)8-16-12(19)15-7-9-4-3-5-10(14)6-9/h3-6H,7-8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyOCQRNJQJDZUZHT-UHFFFAOYSA-N
XLogP2.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911577
2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid
CID 115428681
1-[(5-chloro-2-methylphenyl)methyl]-3-[(3-chlorophenyl)methyl]urea
CID 42609411
N-[(3-chlorophenyl)methyl]-2,3,3-trimethylbutanamide
CID 70795299
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
2-[(3-chlorophenyl)methylcarbamoylamino]-N-phenylacetamide
CID 110304605
1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea
CID 47217383
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-phenylethyl]urea
CID 110301965
1-[(3-chlorophenyl)methyl]-3-(2,6-dichlorophenyl)urea
CID 108898743
N-[(3-chlorophenyl)methyl]-3,3-dimethyl-2-propan-2-ylbutanamide
CID 58124287
methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate
CID 79623867
1-[(3-chlorophenyl)methyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 110307002

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid (CID 115428746) is 3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)NCc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is OCQRNJQJDZUZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-13(2,11(17)18)8-16-12(19)15-7-9-4-3-5-10(14)6-9/h3-6H,7-8H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid?
3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115428746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).