4-(4-tert-butylanilino)-4-oxobutanoic acid

C14H19NO3 — CID 670635

IUPAC4-(4-tert-butylanilino)-4-oxobutanoic acid
SMILESCC(C)(C)c1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-14(2,3)10-4-6-11(7-5-10)15-12(16)8-9-13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyJGWXRSSZVQEDGI-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.79
Rot. Bonds4

About 4-(4-tert-butylanilino)-4-oxobutanoic acid

4-(4-tert-butylanilino)-4-oxobutanoic acid (PubChem CID 670635) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(4-tert-butylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-tert-butylanilino)-4-oxobutanoic acid
PubChem CID670635
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-(4-tert-butylanilino)-4-oxobutanoic acid
SMILESCC(C)(C)c1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-14(2,3)10-4-6-11(7-5-10)15-12(16)8-9-13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyJGWXRSSZVQEDGI-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]butanediamide
CID 17235325
5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid
CID 17235034
4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
N'-(4-tert-butylphenyl)-N-(4-methylphenyl)decanediamide
CID 173311186
3-[(4-tert-butylphenyl)carbamoylamino]propanoic acid
CID 28510898
N-(4-tert-butylphenyl)dodecanamide
CID 118504435
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]pentanediamide
CID 17235324
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid
CID 62965373
N-(4-tert-butylphenyl)-3-phenoxypropanamide
CID 7658805
4-(4-anilinoanilino)-4-oxobutanoic acid
CID 3582838

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-tert-butylanilino)-4-oxobutanoic acid (CID 670635) is 4-(4-tert-butylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-tert-butylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-tert-butylanilino)-4-oxobutanoic acid is CC(C)(C)c1ccc(NC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-(4-tert-butylanilino)-4-oxobutanoic acid?
The InChIKey is JGWXRSSZVQEDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)10-4-6-11(7-5-10)15-12(16)8-9-13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-(4-tert-butylanilino)-4-oxobutanoic acid?
4-(4-tert-butylanilino)-4-oxobutanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 670635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).