2-[acetyl-[3-(4-cyanophenyl)propanoyl]amino]-3-ethoxy-3-oxopropanoic acid

C17H18N2O6 — CID 140990814

IUPAC2-[acetyl-[3-(4-cyanophenyl)propanoyl]amino]-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)N(C(C)=O)C(=O)CCc1ccc(C#N)cc1
InChIInChI=1S/C17H18N2O6/c1-3-25-17(24)15(16(22)23)19(11(2)20)14(21)9-8-12-4-6-13(10-18)7-5-12/h4-7,15H,3,8-9H2,1-2H3,(H,22,23)
InChIKeyBSESXNRZXWEWHG-UHFFFAOYSA-N
MW346.34 g/mol
LogP0.88
Rot. Bonds7

About 2-[acetyl-[3-(4-cyanophenyl)propanoyl]amino]-3-ethoxy-3-oxopropanoic acid

2-[acetyl-[3-(4-cyanophenyl)propanoyl]amino]-3-ethoxy-3-oxopropanoic acid (PubChem CID 140990814) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[acetyl-[3-(4-cyanophenyl)propanoyl]amino]-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[acetyl-[3-(4-cyanophenyl)propanoyl]amino]-3-ethoxy-3-oxopropanoic acid
PubChem CID140990814
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name2-[acetyl-[3-(4-cyanophenyl)propanoyl]amino]-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)N(C(C)=O)C(=O)CCc1ccc(C#N)cc1
InChIInChI=1S/C17H18N2O6/c1-3-25-17(24)15(16(22)23)19(11(2)20)14(21)9-8-12-4-6-13(10-18)7-5-12/h4-7,15H,3,8-9H2,1-2H3,(H,22,23)
InChIKeyBSESXNRZXWEWHG-UHFFFAOYSA-N
XLogP0.88
TPSA124.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
3-(4-cyanophenyl)-N-ethyl-N-methylpropanamide
CID 90748205
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
ethyl 2-acetamido-3-(4-cyanophenyl)propanoate
CID 10869023
3-(4-cyanophenyl)-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 31947728
ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate
CID 129369530
3-[4-(4-cyanophenoxy)phenyl]propanoic acid
CID 116996810
3-(4-cyanophenyl)-2-ethoxypropanamide
CID 90836418
ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate
CID 129384790
4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one
CID 174780528
ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate
CID 62980813
ethyl 4-[3-(4-cyanophenyl)propanoylamino]benzoate
CID 41484605

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[3-(4-cyanophenyl)propanoyl]amino]-3-ethoxy-3-oxopropanoic acid?
The IUPAC name of 2-[acetyl-[3-(4-cyanophenyl)propanoyl]amino]-3-ethoxy-3-oxopropanoic acid (CID 140990814) is 2-[acetyl-[3-(4-cyanophenyl)propanoyl]amino]-3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-[acetyl-[3-(4-cyanophenyl)propanoyl]amino]-3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for 2-[acetyl-[3-(4-cyanophenyl)propanoyl]amino]-3-ethoxy-3-oxopropanoic acid is CCOC(=O)C(C(=O)O)N(C(C)=O)C(=O)CCc1ccc(C#N)cc1.
What is the InChIKey of 2-[acetyl-[3-(4-cyanophenyl)propanoyl]amino]-3-ethoxy-3-oxopropanoic acid?
The InChIKey is BSESXNRZXWEWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-3-25-17(24)15(16(22)23)19(11(2)20)14(21)9-8-12-4-6-13(10-18)7-5-12/h4-7,15H,3,8-9H2,1-2H3,(H,22,23).
What are the key properties of 2-[acetyl-[3-(4-cyanophenyl)propanoyl]amino]-3-ethoxy-3-oxopropanoic acid?
2-[acetyl-[3-(4-cyanophenyl)propanoyl]amino]-3-ethoxy-3-oxopropanoic acid has a molecular weight of 346.34 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[3-(4-cyanophenyl)propanoyl]amino]-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 140990814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).