5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid

C15H21NO3 — CID 82347542

IUPAC5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid
SMILESCc1ccc(C(=O)C(CCC(=O)O)NC(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-10(2)16-13(8-9-14(17)18)15(19)12-6-4-11(3)5-7-12/h4-7,10,13,16H,8-9H2,1-3H3,(H,17,18)
InChIKeyHZPOWNYHHQGJLM-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.41
Rot. Bonds7

About 5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid

5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid (PubChem CID 82347542) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid
PubChem CID82347542
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid
SMILESCc1ccc(C(=O)C(CCC(=O)O)NC(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-10(2)16-13(8-9-14(17)18)15(19)12-6-4-11(3)5-7-12/h4-7,10,13,16H,8-9H2,1-3H3,(H,17,18)
InChIKeyHZPOWNYHHQGJLM-UHFFFAOYSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-oxo-5-phenyl-4-(propan-2-ylamino)pentanoate
CID 82347400
4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 146014920
(2S)-1-(4-fluorophenyl)-2-(propan-2-ylamino)pentan-1-one
CID 121488314
4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
CID 82100127
4-(ethylamino)-5-oxo-5-(4-propan-2-ylphenyl)pentanoic acid
CID 82347835
2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
CID 82100133
2-[(4-methylphenyl)methylamino]pentanedioic acid
CID 82364145
5-(4-ethylphenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82347772
5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82349312
5-(4-butan-2-ylphenyl)-4-(ethylamino)-5-oxopentanoic acid
CID 82349311
4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoic acid
CID 82348044
butanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one)
CID 173395051

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid (CID 82347542) is 5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid is Cc1ccc(C(=O)C(CCC(=O)O)NC(C)C)cc1.
What is the InChIKey of 5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid?
The InChIKey is HZPOWNYHHQGJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)16-13(8-9-14(17)18)15(19)12-6-4-11(3)5-7-12/h4-7,10,13,16H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid?
5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 82347542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).