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

C12H13ClN2O4 — CID 28746604

IUPAC4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1cc(Cl)ccc1NC(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C12H13ClN2O4/c1-7-6-8(13)2-3-9(7)14-12(19)15-10(16)4-5-11(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyDCKGDHMPZGAFIF-UHFFFAOYSA-N
MW284.70 g/mol
LogP2.16
Rot. Bonds4

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

4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 28746604) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID28746604
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1cc(Cl)ccc1NC(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C12H13ClN2O4/c1-7-6-8(13)2-3-9(7)14-12(19)15-10(16)4-5-11(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyDCKGDHMPZGAFIF-UHFFFAOYSA-N
XLogP2.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480
1-(4-chloro-2-methylphenyl)-3-prop-1-en-2-ylurea
CID 108910302
6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447201
4-[(2-chlorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746375
N-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 26664486
1-(4-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894172
1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea
CID 22748959
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746010
N-(4-chloro-2-methylphenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955225
1-(4-chloro-2-methylphenyl)-3-propan-2-ylurea
CID 5199743
5-(4-chloro-2-methylanilino)pentanoic acid
CID 28972078

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid (CID 28746604) is 4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid is Cc1cc(Cl)ccc1NC(=O)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is DCKGDHMPZGAFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-7-6-8(13)2-3-9(7)14-12(19)15-10(16)4-5-11(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 284.70 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 28746604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).