3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid

C16H23NO3 — CID 119221299

IUPAC3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-11(2)14-7-4-13(5-8-14)6-9-15(18)17-12(3)10-16(19)20/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyMKHLVUJSKPDSBK-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.72
Rot. Bonds7

About 3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid

3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid (PubChem CID 119221299) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid
PubChem CID119221299
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-11(2)14-7-4-13(5-8-14)6-9-15(18)17-12(3)10-16(19)20/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyMKHLVUJSKPDSBK-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-3-(4-propan-2-ylphenyl)propanamide
CID 41455606
3-(4-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309033
3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid
CID 120522675
3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 819687
3-[[2-(4-butylphenyl)acetyl]amino]butanoic acid
CID 43172656
2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid
CID 119250000
N-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)propanamide
CID 56659537
N-(4-bromobutan-2-yl)-3-phenylpropanamide
CID 83178672
3-(4-fluorophenyl)-N-(1-hydroxypropan-2-yl)propanamide
CID 43418758
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735
N-[2-(ethylamino)ethyl]-3-(4-propan-2-ylphenyl)propanamide
CID 119509353
3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid
CID 82224317

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid?
The IUPAC name of 3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid (CID 119221299) is 3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid?
The canonical SMILES for 3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)CCc1ccc(C(C)C)cc1.
What is the InChIKey of 3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid?
The InChIKey is MKHLVUJSKPDSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)14-7-4-13(5-8-14)6-9-15(18)17-12(3)10-16(19)20/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid?
3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid is sourced from PubChem (CID 119221299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).