2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate

C22H25NO4 — CID 157445018

IUPAC2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate
SMILESCCCC(=O)NCCOC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C22H25NO4/c1-3-8-20(24)23-13-14-27-22(26)16(2)18-11-7-12-19(15-18)21(25)17-9-5-4-6-10-17/h4-7,9-12,15-16H,3,8,13-14H2,1-2H3,(H,23,24)
InChIKeyHVTOIGQJMHPZBE-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.48
Rot. Bonds9

About 2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate

2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate (PubChem CID 157445018) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate
PubChem CID157445018
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate
SMILESCCCC(=O)NCCOC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C22H25NO4/c1-3-8-20(24)23-13-14-27-22(26)16(2)18-11-7-12-19(15-18)21(25)17-9-5-4-6-10-17/h4-7,9-12,15-16H,3,8,13-14H2,1-2H3,(H,23,24)
InChIKeyHVTOIGQJMHPZBE-UHFFFAOYSA-N
XLogP3.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate
CID 155458267
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
3-(chloroamino)propyl (2R)-2-(3-benzoylphenyl)propanoate
CID 146615708
3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
CID 129318298
6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
CID 124835090
aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
CID 143520637
2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetic acid
CID 124835055
2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 124834995
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
CID 132939559
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176

Frequently Asked Questions

What is the IUPAC name of 2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate?
The IUPAC name of 2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate (CID 157445018) is 2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for 2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate?
The canonical SMILES for 2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate is CCCC(=O)NCCOC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate?
The InChIKey is HVTOIGQJMHPZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-3-8-20(24)23-13-14-27-22(26)16(2)18-11-7-12-19(15-18)21(25)17-9-5-4-6-10-17/h4-7,9-12,15-16H,3,8,13-14H2,1-2H3,(H,23,24).
What are the key properties of 2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate?
2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate has a molecular weight of 367.45 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 157445018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).