3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid

C15H21NO3 — CID 112511684

IUPAC3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid
SMILESCc1ccccc1C(CC(=O)O)CC(=O)NC(C)C
InChIInChI=1S/C15H21NO3/c1-10(2)16-14(17)8-12(9-15(18)19)13-7-5-4-6-11(13)3/h4-7,10,12H,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyRFBZIYKVEVYYPC-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.47
Rot. Bonds6

About 3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid

3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid (PubChem CID 112511684) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid
PubChem CID112511684
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid
SMILESCc1ccccc1C(CC(=O)O)CC(=O)NC(C)C
InChIInChI=1S/C15H21NO3/c1-10(2)16-14(17)8-12(9-15(18)19)13-7-5-4-6-11(13)3/h4-7,10,12H,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyRFBZIYKVEVYYPC-UHFFFAOYSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(8-methylimidazo[1,2-a]pyridin-3-yl)-3-(2-methylphenyl)-N-propan-2-ylpropanamide
CID 42783552
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CID 167634596
CID 167634596
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3-(methylamino)-3-(2-methylphenyl)propanoic acid
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3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid
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3-(2-fluorophenyl)-5-(methylamino)-5-oxopentanoic acid
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N-[1-(2-methylphenyl)ethyl]-2-phenylacetamide
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3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
CID 64702247
4-amino-3-methyl-N-[1-(2-methylphenyl)ethyl]butanamide
CID 81087139
3-(2-ethylbutanoylamino)-3-(2-methylphenyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid (CID 112511684) is 3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid is Cc1ccccc1C(CC(=O)O)CC(=O)NC(C)C.
What is the InChIKey of 3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid?
The InChIKey is RFBZIYKVEVYYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)16-14(17)8-12(9-15(18)19)13-7-5-4-6-11(13)3/h4-7,10,12H,8-9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid?
3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 112511684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).