prop-2-enyl 3-(butylamino)-4-phenylbutanoate

C17H25NO2 — CID 23244441

IUPACprop-2-enyl 3-(butylamino)-4-phenylbutanoate
SMILESC=CCOC(=O)CC(Cc1ccccc1)NCCCC
InChIInChI=1S/C17H25NO2/c1-3-5-11-18-16(14-17(19)20-12-4-2)13-15-9-7-6-8-10-15/h4,6-10,16,18H,2-3,5,11-14H2,1H3
InChIKeyYZEPENYBWROGPJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.11
Rot. Bonds10

About prop-2-enyl 3-(butylamino)-4-phenylbutanoate

prop-2-enyl 3-(butylamino)-4-phenylbutanoate (PubChem CID 23244441) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is prop-2-enyl 3-(butylamino)-4-phenylbutanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-(butylamino)-4-phenylbutanoate
PubChem CID23244441
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameprop-2-enyl 3-(butylamino)-4-phenylbutanoate
SMILESC=CCOC(=O)CC(Cc1ccccc1)NCCCC
InChIInChI=1S/C17H25NO2/c1-3-5-11-18-16(14-17(19)20-12-4-2)13-15-9-7-6-8-10-15/h4,6-10,16,18H,2-3,5,11-14H2,1H3
InChIKeyYZEPENYBWROGPJ-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-(pentanoylamino)-3-phenylpropanoate
CID 67861490
(3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid
CID 95959100
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate
CID 82351293
4-(1-phenylbutan-2-ylamino)butanamide
CID 79007526
tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate
CID 11348180
ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate
CID 82351859
2-(heptylamino)-3-phenylpropan-1-ol
CID 63260589
ethyl 4-(4-methylphenyl)-3-(propylamino)butanoate
CID 82351699
octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 6423297
4-(4-methylphenyl)-3-(pentylamino)butanoic acid
CID 82350428
3-(octanoylamino)-4-phenylbutanoic acid
CID 67920843

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-(butylamino)-4-phenylbutanoate?
The IUPAC name of prop-2-enyl 3-(butylamino)-4-phenylbutanoate (CID 23244441) is prop-2-enyl 3-(butylamino)-4-phenylbutanoate.
What is the SMILES notation for prop-2-enyl 3-(butylamino)-4-phenylbutanoate?
The canonical SMILES for prop-2-enyl 3-(butylamino)-4-phenylbutanoate is C=CCOC(=O)CC(Cc1ccccc1)NCCCC.
What is the InChIKey of prop-2-enyl 3-(butylamino)-4-phenylbutanoate?
The InChIKey is YZEPENYBWROGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-5-11-18-16(14-17(19)20-12-4-2)13-15-9-7-6-8-10-15/h4,6-10,16,18H,2-3,5,11-14H2,1H3.
What are the key properties of prop-2-enyl 3-(butylamino)-4-phenylbutanoate?
prop-2-enyl 3-(butylamino)-4-phenylbutanoate has a molecular weight of 275.39 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-(butylamino)-4-phenylbutanoate is sourced from PubChem (CID 23244441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).