methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate

C15H20N2O4 — CID 43623171

IUPACmethyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)C(=O)Nc1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H20N2O4/c1-9(2)12(15(20)21-4)17-14(19)13(18)16-11-7-5-10(3)6-8-11/h5-9,12H,1-4H3,(H,16,18)(H,17,19)
InChIKeyMJLLPMIEGWRBEZ-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.25
Rot. Bonds4

About methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate

methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate (PubChem CID 43623171) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate
PubChem CID43623171
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Namemethyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)C(=O)Nc1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H20N2O4/c1-9(2)12(15(20)21-4)17-14(19)13(18)16-11-7-5-10(3)6-8-11/h5-9,12H,1-4H3,(H,16,18)(H,17,19)
InChIKeyMJLLPMIEGWRBEZ-UHFFFAOYSA-N
XLogP1.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
methyl 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-3-methylbutanoate
CID 106312267
methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676
methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate
CID 101353213
methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate
CID 61340214
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
CID 663581
N-(4-methylphenyl)-N'-(2-methylpropoxy)oxamide
CID 113304269
N'-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-(4-methylphenyl)oxamide
CID 95166112
N'-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N-(4-methylphenyl)oxamide
CID 71901746
methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate
CID 4680673
methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate
CID 3567135

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate (CID 43623171) is methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate is COC(=O)C(NC(=O)C(=O)Nc1ccc(C)cc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate?
The InChIKey is MJLLPMIEGWRBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9(2)12(15(20)21-4)17-14(19)13(18)16-11-7-5-10(3)6-8-11/h5-9,12H,1-4H3,(H,16,18)(H,17,19).
What are the key properties of methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate?
methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate has a molecular weight of 292.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate is sourced from PubChem (CID 43623171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).