ethyl 4-(2-phenylpentanoylamino)butanoate

C17H25NO3 — CID 78785454

IUPACethyl 4-(2-phenylpentanoylamino)butanoate
SMILESCCCC(C(=O)NCCCC(=O)OCC)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-3-9-15(14-10-6-5-7-11-14)17(20)18-13-8-12-16(19)21-4-2/h5-7,10-11,15H,3-4,8-9,12-13H2,1-2H3,(H,18,20)
InChIKeyVITQQIPENBDQRC-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.03
Rot. Bonds9

About ethyl 4-(2-phenylpentanoylamino)butanoate

ethyl 4-(2-phenylpentanoylamino)butanoate (PubChem CID 78785454) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is ethyl 4-(2-phenylpentanoylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-phenylpentanoylamino)butanoate
PubChem CID78785454
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameethyl 4-(2-phenylpentanoylamino)butanoate
SMILESCCCC(C(=O)NCCCC(=O)OCC)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-3-9-15(14-10-6-5-7-11-14)17(20)18-13-8-12-16(19)21-4-2/h5-7,10-11,15H,3-4,8-9,12-13H2,1-2H3,(H,18,20)
InChIKeyVITQQIPENBDQRC-UHFFFAOYSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate
CID 10802492
ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride
CID 119290928
ethyl 4-(2-aminopentanoylamino)butanoate;hydrochloride
CID 119290933
N-(4-aminopentyl)-2-phenylbutanamide
CID 106122519
ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate
CID 111342173
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylpentanamide
CID 140983186
ethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate
CID 95631589
ethyl 4-(3-phenoxypropanoylamino)butanoate
CID 60637552
ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109408782
ethyl 4-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111172642
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441
ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate
CID 78852531

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-phenylpentanoylamino)butanoate?
The IUPAC name of ethyl 4-(2-phenylpentanoylamino)butanoate (CID 78785454) is ethyl 4-(2-phenylpentanoylamino)butanoate.
What is the SMILES notation for ethyl 4-(2-phenylpentanoylamino)butanoate?
The canonical SMILES for ethyl 4-(2-phenylpentanoylamino)butanoate is CCCC(C(=O)NCCCC(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 4-(2-phenylpentanoylamino)butanoate?
The InChIKey is VITQQIPENBDQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-9-15(14-10-6-5-7-11-14)17(20)18-13-8-12-16(19)21-4-2/h5-7,10-11,15H,3-4,8-9,12-13H2,1-2H3,(H,18,20).
What are the key properties of ethyl 4-(2-phenylpentanoylamino)butanoate?
ethyl 4-(2-phenylpentanoylamino)butanoate has a molecular weight of 291.39 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-phenylpentanoylamino)butanoate is sourced from PubChem (CID 78785454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).