3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid

C16H21NO3 — CID 120538120

IUPAC3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)CCC2CCC2)c1
InChIInChI=1S/C16H21NO3/c18-15(9-7-12-3-1-4-12)17-14-6-2-5-13(11-14)8-10-16(19)20/h2,5-6,11-12H,1,3-4,7-10H2,(H,17,18)(H,19,20)
InChIKeyWQDAPICTLPWVKL-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.22
Rot. Bonds7

About 3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid

3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid (PubChem CID 120538120) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid
PubChem CID120538120
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)CCC2CCC2)c1
InChIInChI=1S/C16H21NO3/c18-15(9-7-12-3-1-4-12)17-14-6-2-5-13(11-14)8-10-16(19)20/h2,5-6,11-12H,1,3-4,7-10H2,(H,17,18)(H,19,20)
InChIKeyWQDAPICTLPWVKL-UHFFFAOYSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid
CID 120538121
N-(3-chlorophenyl)-3-cyclohexylpropanamide
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3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid
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3-cyclohexyl-N-[3-(propanoylamino)phenyl]propanamide
CID 46568170
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
3-[3-(piperidine-4-carbonylamino)phenyl]propanoic acid
CID 115339856
3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid
CID 115339297
3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid
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CID 120613796

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid (CID 120538120) is 3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)CCC2CCC2)c1.
What is the InChIKey of 3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid?
The InChIKey is WQDAPICTLPWVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-15(9-7-12-3-1-4-12)17-14-6-2-5-13(11-14)8-10-16(19)20/h2,5-6,11-12H,1,3-4,7-10H2,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid?
3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid is sourced from PubChem (CID 120538120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).