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

C16H21NO4 — CID 102588141

IUPACethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate
SMILESCCCC(=O)NC(C(=O)CC(=O)OCC)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-3-8-14(19)17-16(12-9-6-5-7-10-12)13(18)11-15(20)21-4-2/h5-7,9-10,16H,3-4,8,11H2,1-2H3,(H,17,19)
InChIKeyPMBVIUPCEDIMLX-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.17
Rot. Bonds8

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

ethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate (PubChem CID 102588141) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate
PubChem CID102588141
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate
SMILESCCCC(=O)NC(C(=O)CC(=O)OCC)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-3-8-14(19)17-16(12-9-6-5-7-10-12)13(18)11-15(20)21-4-2/h5-7,9-10,16H,3-4,8,11H2,1-2H3,(H,17,19)
InChIKeyPMBVIUPCEDIMLX-UHFFFAOYSA-N
XLogP2.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-ethoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
CID 61143217
ethyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoate
CID 62114406
diethyl 3-oxo-2-phenylpentanedioate
CID 22022915
N-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]butanamide
CID 110287066
methyl 2-(3-ethoxypropanoylamino)-2-phenylacetate
CID 55091693
ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
CID 102489983
ethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate
CID 102588147
(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
CID 108808775
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid
CID 103862426
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
N-(2-hydroxy-1-phenylethyl)butanamide
CID 63184192

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate?
The IUPAC name of ethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate (CID 102588141) is ethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate is CCCC(=O)NC(C(=O)CC(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate?
The InChIKey is PMBVIUPCEDIMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-8-14(19)17-16(12-9-6-5-7-10-12)13(18)11-15(20)21-4-2/h5-7,9-10,16H,3-4,8,11H2,1-2H3,(H,17,19).
What are the key properties of ethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate?
ethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate has a molecular weight of 291.35 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate is sourced from PubChem (CID 102588141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).