4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid

C14H18N2O4 — CID 103497085

IUPAC4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCc1c(NC(=O)C(C)C(C)C(=O)O)cccc1C(N)=O
InChIInChI=1S/C14H18N2O4/c1-7(8(2)14(19)20)13(18)16-11-6-4-5-10(9(11)3)12(15)17/h4-8H,1-3H3,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyNBBWJFFKVVAUIC-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.39
Rot. Bonds5

About 4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid

4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103497085) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103497085
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCc1c(NC(=O)C(C)C(C)C(=O)O)cccc1C(N)=O
InChIInChI=1S/C14H18N2O4/c1-7(8(2)14(19)20)13(18)16-11-6-4-5-10(9(11)3)12(15)17/h4-8H,1-3H3,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyNBBWJFFKVVAUIC-UHFFFAOYSA-N
XLogP1.39
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498147
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide
CID 61180394
2-methyl-3-(propan-2-ylamino)benzamide
CID 43694179
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane
CID 158872294
3-[2-(4-methoxyphenoxy)propanoylamino]-2-methylbenzamide
CID 53281948
3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
CID 62948566
3-[2-(4-chlorophenoxy)propanoylamino]-2-methylbenzamide
CID 53282389
3-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-2-methylbenzamide
CID 34584016
3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide
CID 81075423
3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide
CID 24878987
2,3-dimethyl-4-oxo-4-(2-propan-2-ylanilino)butanoic acid
CID 103496084

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid (CID 103497085) is 4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid is Cc1c(NC(=O)C(C)C(C)C(=O)O)cccc1C(N)=O.
What is the InChIKey of 4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is NBBWJFFKVVAUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-7(8(2)14(19)20)13(18)16-11-6-4-5-10(9(11)3)12(15)17/h4-8H,1-3H3,(H2,15,17)(H,16,18)(H,19,20).
What are the key properties of 4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid?
4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103497085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).