3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid

C13H16Cl2N2O3 — CID 104727671

IUPAC3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCc1cc(Cl)c(NC(=O)NCC(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-7-4-9(15)10(5-8(7)14)17-12(20)16-6-13(2,3)11(18)19/h4-5H,6H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyJYHGECJKLSQZCJ-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.53
Rot. Bonds4

About 3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid

3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid (PubChem CID 104727671) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
PubChem CID104727671
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCc1cc(Cl)c(NC(=O)NCC(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-7-4-9(15)10(5-8(7)14)17-12(20)16-6-13(2,3)11(18)19/h4-5H,6H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyJYHGECJKLSQZCJ-UHFFFAOYSA-N
XLogP3.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428375
3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 104727936
5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 104727709
2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 115428267
1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 104727751
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 107576363
N-(2,5-dichloro-4-methylphenyl)acetamide
CID 112703957
2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid
CID 104727934
4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 104725932
N-(2,5-dichloro-4-methylphenyl)-2-(ethylamino)-2-methylpropanamide
CID 104727045
(2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104727737
3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid
CID 79628845

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid (CID 104727671) is 3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid is Cc1cc(Cl)c(NC(=O)NCC(C)(C)C(=O)O)cc1Cl.
What is the InChIKey of 3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is JYHGECJKLSQZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-7-4-9(15)10(5-8(7)14)17-12(20)16-6-13(2,3)11(18)19/h4-5H,6H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 319.19 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 104727671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).