ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate

C17H23NO5 — CID 174660522

IUPACethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate
SMILESCCOC(=O)CCNC(=O)C(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H23NO5/c1-3-22-15(19)10-11-18-16(20)14(17(21)23-4-2)12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,18,20)
InChIKeyAHTIQEBTGZUFID-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.48
Rot. Bonds9

About ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate

ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate (PubChem CID 174660522) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate
PubChem CID174660522
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nameethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate
SMILESCCOC(=O)CCNC(=O)C(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H23NO5/c1-3-22-15(19)10-11-18-16(20)14(17(21)23-4-2)12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,18,20)
InChIKeyAHTIQEBTGZUFID-UHFFFAOYSA-N
XLogP1.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.48
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

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CID 119281055
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
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ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate
CID 2836856
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate
CID 102294330
ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride
CID 119290928
ethyl (2R)-2-benzyl-3-(2-methylanilino)-3-oxopropanoate
CID 2288463
ethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate
CID 22951728
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
ethyl 3-(4-phenylbutan-2-ylamino)propanoate
CID 24773124
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate (CID 174660522) is ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate is CCOC(=O)CCNC(=O)C(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate?
The InChIKey is AHTIQEBTGZUFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-3-22-15(19)10-11-18-16(20)14(17(21)23-4-2)12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,18,20).
What are the key properties of ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate?
ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate has a molecular weight of 321.37 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate is sourced from PubChem (CID 174660522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).