3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid

C13H17ClN2O3 — CID 115428375

IUPAC3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCc1ccc(NC(=O)NCC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-8-4-5-10(9(14)6-8)16-12(19)15-7-13(2,3)11(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyPOSUFRBEUIZVEE-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.88
Rot. Bonds4

About 3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid

3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid (PubChem CID 115428375) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
PubChem CID115428375
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCc1ccc(NC(=O)NCC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-8-4-5-10(9(14)6-8)16-12(19)15-7-13(2,3)11(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyPOSUFRBEUIZVEE-UHFFFAOYSA-N
XLogP2.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 104727671
1-(2-chloro-4-methylphenyl)-3-ethylurea
CID 21161481
2-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263865
7-[(2-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 61196309
1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea
CID 91099991
2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 115428267
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430752
3-[(2-chloro-4-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanamide
CID 86862773
4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 107636358
(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80756077
2-acetamido-N-(2-chloro-4-methylphenyl)acetamide
CID 47101426

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid (CID 115428375) is 3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid is Cc1ccc(NC(=O)NCC(C)(C)C(=O)O)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is POSUFRBEUIZVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8-4-5-10(9(14)6-8)16-12(19)15-7-13(2,3)11(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115428375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).