[2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate

C16H22N2O4 — CID 84603394

IUPAC[2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate
SMILESCC(=O)NC(C(=O)OCC(=O)Nc1cccc(C)c1)C(C)C
InChIInChI=1S/C16H22N2O4/c1-10(2)15(17-12(4)19)16(21)22-9-14(20)18-13-7-5-6-11(3)8-13/h5-8,10,15H,9H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyPMXUGSUQZCQIJT-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.64
Rot. Bonds6

About [2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate

[2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate (PubChem CID 84603394) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate
PubChem CID84603394
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate
SMILESCC(=O)NC(C(=O)OCC(=O)Nc1cccc(C)c1)C(C)C
InChIInChI=1S/C16H22N2O4/c1-10(2)15(17-12(4)19)16(21)22-9-14(20)18-13-7-5-6-11(3)8-13/h5-8,10,15H,9H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyPMXUGSUQZCQIJT-UHFFFAOYSA-N
XLogP1.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4588191
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 78605042
[2-(3-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728934
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568713
[2-(3-methylanilino)-2-oxoethyl] acetate
CID 531943
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884724
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926505
[2-(3-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867150
[2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate
CID 84603861
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616777
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848655
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8848467

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate (CID 84603394) is [2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate is CC(=O)NC(C(=O)OCC(=O)Nc1cccc(C)c1)C(C)C.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate?
The InChIKey is PMXUGSUQZCQIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10(2)15(17-12(4)19)16(21)22-9-14(20)18-13-7-5-6-11(3)8-13/h5-8,10,15H,9H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate?
[2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate has a molecular weight of 306.36 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate is sourced from PubChem (CID 84603394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).