ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate

C15H19NO5 — CID 124895899

IUPACethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NC[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C15H19NO5/c1-3-20-15(19)9-14(18)16-10-13(21-11(2)17)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3,(H,16,18)/t13-/m1/s1
InChIKeyVGSUSZVUAFFABO-CYBMUJFWSA-N
MW293.32 g/mol
LogP1.36
Rot. Bonds7

About ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate

ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate (PubChem CID 124895899) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate
PubChem CID124895899
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Nameethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NC[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C15H19NO5/c1-3-20-15(19)9-14(18)16-10-13(21-11(2)17)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3,(H,16,18)/t13-/m1/s1
InChIKeyVGSUSZVUAFFABO-CYBMUJFWSA-N
XLogP1.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxobutanoate;1-phenylethyl acetate
CID 159161470
[1-phenyl-2-(propan-2-ylamino)ethyl] acetate
CID 54509010
[(1S)-1-phenylpentyl] acetate
CID 12651064
[2-(tert-butylamino)-1-phenylethyl] acetate
CID 174893597
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
ethyl 4-[[2-(dimethylamino)-2-phenylethyl]amino]-4-oxobutanoate
CID 60638012
[4-(methylamino)-4-oxo-1-phenylbutyl] acetate
CID 71678078
ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate
CID 115138677
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
ethyl 3-anilino-3-oxopropanoate
CID 3016808
diethyl 3-oxo-2-phenylpentanedioate
CID 22022915
ethyl 3-acetyloxy-3-(furan-2-yl)propanoate
CID 13173231

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate (CID 124895899) is ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)NC[C@@H](OC(C)=O)c1ccccc1.
What is the InChIKey of ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate?
The InChIKey is VGSUSZVUAFFABO-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-20-15(19)9-14(18)16-10-13(21-11(2)17)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3,(H,16,18)/t13-/m1/s1.
What are the key properties of ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate?
ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate has a molecular weight of 293.32 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate is sourced from PubChem (CID 124895899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).