2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid

C15H20N2O4 — CID 79789138

IUPAC2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)Nc1cccc(C(C)=O)c1)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-4-15(3,14(20)21)16-9-13(19)17-12-7-5-6-11(8-12)10(2)18/h5-8,16H,4,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyKKKHANPQSDQEHO-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.67
Rot. Bonds7

About 2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid

2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid (PubChem CID 79789138) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
PubChem CID79789138
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)Nc1cccc(C(C)=O)c1)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-4-15(3,14(20)21)16-9-13(19)17-12-7-5-6-11(8-12)10(2)18/h5-8,16H,4,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyKKKHANPQSDQEHO-UHFFFAOYSA-N
XLogP1.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[[2-(3-methylanilino)-2-oxoethyl]amino]butanoic acid
CID 79788912
2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79790725
N-(3-acetylphenyl)-2-(tert-butylamino)acetamide
CID 31628083
2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791972
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801945
N-(3-acetylphenyl)propanamide
CID 903063
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801719
N-(3-acetylphenyl)-2-(phenylcarbamoylamino)acetamide
CID 18160954
(2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194431
methyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate
CID 95317119
N-(3-acetylphenyl)-2-(4-chloroanilino)acetamide
CID 26506544
(2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099769

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid (CID 79789138) is 2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid is CCC(C)(NCC(=O)Nc1cccc(C(C)=O)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The InChIKey is KKKHANPQSDQEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-4-15(3,14(20)21)16-9-13(19)17-12-7-5-6-11(8-12)10(2)18/h5-8,16H,4,9H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79789138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).