3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid

C13H16ClNO3 — CID 112509587

IUPAC3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid
SMILESCCCC(=O)NC(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-2-4-12(16)15-11(8-13(17)18)9-5-3-6-10(14)7-9/h3,5-7,11H,2,4,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyCSVBXFLIZBVSCS-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.77
Rot. Bonds6

About 3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid

3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid (PubChem CID 112509587) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid
PubChem CID112509587
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid
SMILESCCCC(=O)NC(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-2-4-12(16)15-11(8-13(17)18)9-5-3-6-10(14)7-9/h3,5-7,11H,2,4,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyCSVBXFLIZBVSCS-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(butanoylamino)-3-(3-methylphenyl)propanoic acid
CID 112508722
3-acetamido-N-[1-(3-chlorophenyl)propyl]-3-phenylpropanamide
CID 134035215
(3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid
CID 167829066
3-amino-N-[1-(3-chlorophenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119949676
N-(2-hydroxy-1-phenylethyl)butanamide
CID 63184192
N-(3-amino-3-oxo-1-phenylpropyl)butanamide
CID 44600497
N-[3-amino-1-(3-chlorophenyl)propyl]propanamide
CID 142183594
3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid
CID 64894322
(3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 100572602
N-[1-(3-chlorophenyl)propyl]-4-(propan-2-ylamino)butanamide
CID 60849558
3-(3-chlorophenyl)butanoic acid
CID 71683749
3-[1-(3-chlorophenyl)propylamino]-N-propan-2-ylpropanamide
CID 115667904

Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid?
The IUPAC name of 3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid (CID 112509587) is 3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid.
What is the SMILES notation for 3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid?
The canonical SMILES for 3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid is CCCC(=O)NC(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid?
The InChIKey is CSVBXFLIZBVSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-4-12(16)15-11(8-13(17)18)9-5-3-6-10(14)7-9/h3,5-7,11H,2,4,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid?
3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid is sourced from PubChem (CID 112509587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).