3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid

C13H16N2O5 — CID 56605115

IUPAC3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid
SMILESCCOc1cc(NC(=O)CC(=O)O)ccc1NC(C)=O
InChIInChI=1S/C13H16N2O5/c1-3-20-11-6-9(15-12(17)7-13(18)19)4-5-10(11)14-8(2)16/h4-6H,3,7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyBFTCIOFPKMHBLG-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.46
Rot. Bonds6

About 3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid

3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid (PubChem CID 56605115) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid
PubChem CID56605115
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid
SMILESCCOc1cc(NC(=O)CC(=O)O)ccc1NC(C)=O
InChIInChI=1S/C13H16N2O5/c1-3-20-11-6-9(15-12(17)7-13(18)19)4-5-10(11)14-8(2)16/h4-6H,3,7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyBFTCIOFPKMHBLG-UHFFFAOYSA-N
XLogP1.46
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 23513215
3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid
CID 62231238
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
N-(4-ethoxy-3-methoxyphenyl)-3-oxobutanamide
CID 18072376
3-(4-acetamidoanilino)-3-oxopropanoic acid
CID 55049633
3-(3-ethoxyanilino)-3-oxopropanoic acid
CID 62231404
5-(3,4-diethoxyanilino)-5-oxopentanoic acid
CID 43396454
N-(3,4-diethoxyphenyl)-2-sulfanylacetamide
CID 60650095
N-(4-acetamido-3-chlorophenyl)-3-(2-ethoxyphenoxy)propanamide
CID 25470676
N-(3,4-diethoxyphenyl)-2-(methylamino)acetamide
CID 2452186
N-[3-(aminomethyl)-4-ethoxyphenyl]acetamide
CID 63755124
N-(3-amino-4-ethoxyphenyl)acetamide
CID 28207

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid (CID 56605115) is 3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid is CCOc1cc(NC(=O)CC(=O)O)ccc1NC(C)=O.
What is the InChIKey of 3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid?
The InChIKey is BFTCIOFPKMHBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-3-20-11-6-9(15-12(17)7-13(18)19)4-5-10(11)14-8(2)16/h4-6H,3,7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid?
3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid is sourced from PubChem (CID 56605115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).