methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate

C15H22N2O3 — CID 3567135

IUPACmethyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Nc1ccc(C)cc1C)C(C)C
InChIInChI=1S/C15H22N2O3/c1-9(2)13(14(18)20-5)17-15(19)16-12-7-6-10(3)8-11(12)4/h6-9,13H,1-5H3,(H2,16,17,19)
InChIKeyXJIFQBKAIKEAAU-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.62
Rot. Bonds4

About methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate

methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate (PubChem CID 3567135) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate
PubChem CID3567135
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Nc1ccc(C)cc1C)C(C)C
InChIInChI=1S/C15H22N2O3/c1-9(2)13(14(18)20-5)17-15(19)16-12-7-6-10(3)8-11(12)4/h6-9,13H,1-5H3,(H2,16,17,19)
InChIKeyXJIFQBKAIKEAAU-UHFFFAOYSA-N
XLogP2.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate
CID 944009
methyl (2S)-2-[[3-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353335
1-(2,4-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890301
(2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79010334
3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187279
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 3661516
N-[1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 43009203
methyl (2R)-2-(2,4-dimethylanilino)propanoate
CID 94188227
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43406193
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8564796
N-[1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51148391
N-[(2S)-1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138404

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate (CID 3567135) is methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate is COC(=O)C(NC(=O)Nc1ccc(C)cc1C)C(C)C.
What is the InChIKey of methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate?
The InChIKey is XJIFQBKAIKEAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9(2)13(14(18)20-5)17-15(19)16-12-7-6-10(3)8-11(12)4/h6-9,13H,1-5H3,(H2,16,17,19).
What are the key properties of methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate?
methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate has a molecular weight of 278.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 3567135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).