5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid

C16H22N2O4 — CID 17201277

IUPAC5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid
SMILESCCC(C)NC(=O)c1ccc(NC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-3-11(2)17-16(22)12-7-9-13(10-8-12)18-14(19)5-4-6-15(20)21/h7-11H,3-6H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeySBZRGERLWQUWDK-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.41
Rot. Bonds8

About 5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid

5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid (PubChem CID 17201277) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid
PubChem CID17201277
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid
SMILESCCC(C)NC(=O)c1ccc(NC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-3-11(2)17-16(22)12-7-9-13(10-8-12)18-14(19)5-4-6-15(20)21/h7-11H,3-6H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeySBZRGERLWQUWDK-UHFFFAOYSA-N
XLogP2.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]pentanediamide
CID 17201639
N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]decanediamide
CID 17201350
N-butan-2-yl-4-(5-methoxypentanoylamino)benzamide
CID 126801750
N-butan-2-yl-4-(3-phenylpropanoylamino)benzamide
CID 17201204
methyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate
CID 17201246
(E)-4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17201190
4-acetamido-N-butan-2-ylbenzamide
CID 4540233
4-(butanoylamino)-N-[(2R)-pentan-2-yl]benzamide
CID 7318150
N-[(2R)-butan-2-yl]-4-(phenylcarbamoylamino)benzamide
CID 42427532
5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid
CID 17235034
1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17201637
N-[(2R)-butan-2-yl]-4-(2,2-dimethylpropanoylamino)benzamide
CID 42427493

Frequently Asked Questions

What is the IUPAC name of 5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid (CID 17201277) is 5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid is CCC(C)NC(=O)c1ccc(NC(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid?
The InChIKey is SBZRGERLWQUWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-11(2)17-16(22)12-7-9-13(10-8-12)18-14(19)5-4-6-15(20)21/h7-11H,3-6H2,1-2H3,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid?
5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid has a molecular weight of 306.36 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 17201277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).