5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid

C16H23NO3 — CID 62965373

IUPAC5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-11(10-15(19)20)9-14(18)17-13-7-5-12(6-8-13)16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyXQRSXCMHOUUUGI-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.42
Rot. Bonds5

About 5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid

5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 62965373) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid
PubChem CID62965373
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-11(10-15(19)20)9-14(18)17-13-7-5-12(6-8-13)16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyXQRSXCMHOUUUGI-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332
1-N,2-N,3-N,4-N-tetrakis(4-tert-butylphenyl)butane-1,2,3,4-tetracarboxamide
CID 67992353
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
(3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 753761
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
5-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 62965409
3-methyl-5-oxo-5-[4-(tetrazol-1-yl)anilino]pentanoic acid
CID 62964862
(3R)-3-methyl-5-oxo-5-(pyridin-3-ylamino)pentanoic acid
CID 7316708
5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 62965895
5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62964697
(3R)-5-[(6-cyano-3-pyridinyl)amino]-3-methyl-5-oxopentanoic acid
CID 129392453
5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid
CID 62965912

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid (CID 62965373) is 5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is XQRSXCMHOUUUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(10-15(19)20)9-14(18)17-13-7-5-12(6-8-13)16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid?
5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62965373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).