ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate

C17H23NO5 — CID 143057503

IUPACethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)N(CC)C(=O)OC(C)=O
InChIInChI=1S/C17H23NO5/c1-4-18(17(21)23-13(3)19)15(16(20)22-5-2)12-11-14-9-7-6-8-10-14/h6-10,15H,4-5,11-12H2,1-3H3
InChIKeyYOTNNWWJQQLXQN-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.56
Rot. Bonds7

About ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate

ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate (PubChem CID 143057503) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate
PubChem CID143057503
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nameethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)N(CC)C(=O)OC(C)=O
InChIInChI=1S/C17H23NO5/c1-4-18(17(21)23-13(3)19)15(16(20)22-5-2)12-11-14-9-7-6-8-10-14/h6-10,15H,4-5,11-12H2,1-3H3
InChIKeyYOTNNWWJQQLXQN-UHFFFAOYSA-N
XLogP2.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid
CID 87760550
acetyl 2-methyl-4-phenylbutanoate
CID 174376937
acetyl 2-bromo-4-phenylbutanoate
CID 174462717
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid
CID 54202281
(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid
CID 13376527
ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate
CID 161281171
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid
CID 103089388

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate?
The IUPAC name of ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate (CID 143057503) is ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate?
The canonical SMILES for ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)N(CC)C(=O)OC(C)=O.
What is the InChIKey of ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate?
The InChIKey is YOTNNWWJQQLXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-4-18(17(21)23-13(3)19)15(16(20)22-5-2)12-11-14-9-7-6-8-10-14/h6-10,15H,4-5,11-12H2,1-3H3.
What are the key properties of ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate?
ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate has a molecular weight of 321.37 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate is sourced from PubChem (CID 143057503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).