4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid

C14H17ClN2O4 — CID 107636358

IUPAC4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1ccc(Cl)c(NC(=O)NC(=O)CC(C)(C)C(=O)O)c1
InChIInChI=1S/C14H17ClN2O4/c1-8-4-5-9(15)10(6-8)16-13(21)17-11(18)7-14(2,3)12(19)20/h4-6H,7H2,1-3H3,(H,19,20)(H2,16,17,18,21)
InChIKeyADTUIAINCJIMCA-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.80
Rot. Bonds4

About 4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid

4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 107636358) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID107636358
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1ccc(Cl)c(NC(=O)NC(=O)CC(C)(C)C(=O)O)c1
InChIInChI=1S/C14H17ClN2O4/c1-8-4-5-9(15)10(6-8)16-13(21)17-11(18)7-14(2,3)12(19)20/h4-6H,7H2,1-3H3,(H,19,20)(H2,16,17,18,21)
InChIKeyADTUIAINCJIMCA-UHFFFAOYSA-N
XLogP2.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300019
4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 81279958
2-[(2-chloro-5-methylphenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107627767
4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300088
2-bromo-N-(2-chloro-5-methylphenyl)acetamide
CID 82111012
3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428375
N-(2-chloro-5-methylphenyl)-3-(methylamino)propanamide
CID 83628932
N-(2-chloro-5-methylphenyl)-2-(methylamino)acetamide;hydrochloride
CID 119705341
2-(2-chloro-5-methylanilino)acetic acid
CID 103691548
N-(2-chloro-5-methylphenyl)-3-hydrazinyl-3-oxopropanamide
CID 25239160
N-(2-chloro-5-methylphenyl)-2-methoxyacetamide
CID 103769395
tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate
CID 106812284

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (CID 107636358) is 4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is Cc1ccc(Cl)c(NC(=O)NC(=O)CC(C)(C)C(=O)O)c1.
What is the InChIKey of 4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ADTUIAINCJIMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-8-4-5-9(15)10(6-8)16-13(21)17-11(18)7-14(2,3)12(19)20/h4-6H,7H2,1-3H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 312.75 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 107636358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).