4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid

C13H16N2O6 — CID 28746034

IUPAC4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCOc1ccc(OC)c(NC(=O)NC(=O)CCC(=O)O)c1
InChIInChI=1S/C13H16N2O6/c1-20-8-3-4-10(21-2)9(7-8)14-13(19)15-11(16)5-6-12(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyNDSJWEFHIDBTAR-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.22
Rot. Bonds6

About 4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid

4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 28746034) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID28746034
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCOc1ccc(OC)c(NC(=O)NC(=O)CCC(=O)O)c1
InChIInChI=1S/C13H16N2O6/c1-20-8-3-4-10(21-2)9(7-8)14-13(19)15-11(16)5-6-12(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyNDSJWEFHIDBTAR-UHFFFAOYSA-N
XLogP1.22
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-methoxy-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746072
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700824
5-[(2-methoxyphenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931546
3-[(2-ethoxy-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 122079532
2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 35495479
N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenoxy)propanamide
CID 17034633
2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid
CID 61181758
(2S)-2-[(2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61181766
5-[2-(difluoromethoxy)-5-methoxyanilino]-5-oxopentanoic acid
CID 60940435
N'-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanediamide
CID 108955778
N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 676177

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid (CID 28746034) is 4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid is COc1ccc(OC)c(NC(=O)NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is NDSJWEFHIDBTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-20-8-3-4-10(21-2)9(7-8)14-13(19)15-11(16)5-6-12(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid?
4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 28746034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).