5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid

C16H23NO3 — CID 82349312

IUPAC5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid
SMILESCCC(C)c1ccc(C(=O)C(CCC(=O)O)NC)cc1
InChIInChI=1S/C16H23NO3/c1-4-11(2)12-5-7-13(8-6-12)16(20)14(17-3)9-10-15(18)19/h5-8,11,14,17H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyDRIQFZOFDQDFLW-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.84
Rot. Bonds8

About 5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid

5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid (PubChem CID 82349312) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid
PubChem CID82349312
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid
SMILESCCC(C)c1ccc(C(=O)C(CCC(=O)O)NC)cc1
InChIInChI=1S/C16H23NO3/c1-4-11(2)12-5-7-13(8-6-12)16(20)14(17-3)9-10-15(18)19/h5-8,11,14,17H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyDRIQFZOFDQDFLW-UHFFFAOYSA-N
XLogP2.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-butan-2-ylphenyl)-4-(ethylamino)-5-oxopentanoic acid
CID 82349311
5-(4-ethylphenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82347772
5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82349254
4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322816
4-(ethylamino)-5-oxo-5-(4-propan-2-ylphenyl)pentanoic acid
CID 82347835
4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 82322813
2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322375
5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 82347542
5-(4-butan-2-ylphenyl)-5-chloropentanoic acid
CID 82367075
4-butan-2-ylbenzohydrazide
CID 83386529
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one
CID 76974159

Frequently Asked Questions

What is the IUPAC name of 5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid?
The IUPAC name of 5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid (CID 82349312) is 5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid is CCC(C)c1ccc(C(=O)C(CCC(=O)O)NC)cc1.
What is the InChIKey of 5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid?
The InChIKey is DRIQFZOFDQDFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-11(2)12-5-7-13(8-6-12)16(20)14(17-3)9-10-15(18)19/h5-8,11,14,17H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid?
5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 82349312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).