4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C14H17NO4 — CID 146014920

IUPAC4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C(C)NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-9-3-5-11(6-4-9)14(19)10(2)15-12(16)7-8-13(17)18/h3-6,10H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQJWWGFZDTRIGFY-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.55
Rot. Bonds6

About 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 146014920) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID146014920
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C(C)NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-9-3-5-11(6-4-9)14(19)10(2)15-12(16)7-8-13(17)18/h3-6,10H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQJWWGFZDTRIGFY-UHFFFAOYSA-N
XLogP1.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
CID 82100127
2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid
CID 82043438
5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 82347542
(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 92922693
2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
CID 82100133
(2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid
CID 92925778
(2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
CID 155254846
N-[3-methyl-1-(4-methylphenyl)-1-oxobutan-2-yl]acetamide
CID 85397560
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid
CID 141043389
4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 81363109
N-[(2S,3S)-3-methyl-1-(4-methylphenyl)-1-oxopentan-2-yl]acetamide
CID 100938187
N-[(2R,3S)-3-methyl-1-(4-methylphenyl)-1-oxopentan-2-yl]acetamide
CID 11053976

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 146014920) is 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is Cc1ccc(C(=O)C(C)NC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is QJWWGFZDTRIGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-3-5-11(6-4-9)14(19)10(2)15-12(16)7-8-13(17)18/h3-6,10H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 146014920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).