ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate

C16H23NO3 — CID 10802492

IUPACethyl 4-(butylamino)-4-oxo-3-phenylbutanoate
SMILESCCCCNC(=O)C(CC(=O)OCC)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-3-5-11-17-16(19)14(12-15(18)20-4-2)13-9-7-6-8-10-13/h6-10,14H,3-5,11-12H2,1-2H3,(H,17,19)
InChIKeyJBVRBLULQBNOTP-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.64
Rot. Bonds8

About ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate

ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate (PubChem CID 10802492) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-(butylamino)-4-oxo-3-phenylbutanoate
PubChem CID10802492
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl 4-(butylamino)-4-oxo-3-phenylbutanoate
SMILESCCCCNC(=O)C(CC(=O)OCC)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-3-5-11-17-16(19)14(12-15(18)20-4-2)13-9-7-6-8-10-13/h6-10,14H,3-5,11-12H2,1-2H3,(H,17,19)
InChIKeyJBVRBLULQBNOTP-UHFFFAOYSA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.64
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-(2-phenylpentanoylamino)butanoate
CID 78785454
N'-butyl-2-phenylpropanediamide
CID 70180418
N-butyl-2-hydroxy-2-phenylacetamide
CID 15353717
N-butyl-2-phenylpropanamide
CID 101453557
N-(4-aminopentyl)-2-phenylbutanamide
CID 106122519
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876860
(2S)-2-amino-N-decyl-2-phenylacetamide
CID 104898142
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl 2-phenylbutanoate;sulfane
CID 174662373

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate?
The IUPAC name of ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate (CID 10802492) is ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate.
What is the SMILES notation for ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate?
The canonical SMILES for ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate is CCCCNC(=O)C(CC(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate?
The InChIKey is JBVRBLULQBNOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-5-11-17-16(19)14(12-15(18)20-4-2)13-9-7-6-8-10-13/h6-10,14H,3-5,11-12H2,1-2H3,(H,17,19).
What are the key properties of ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate?
ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate has a molecular weight of 277.36 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 10802492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).