3-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-ethoxyethylsulfonyl)amino]propanoic acid

C13H20N2O7S — CID 170071988

IUPAC3-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-ethoxyethylsulfonyl)amino]propanoic acid
SMILESCCOCCS(=O)(=O)N(CCC(=O)O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C13H20N2O7S/c1-2-22-9-10-23(20,21)14(6-5-13(18)19)7-8-15-11(16)3-4-12(15)17/h3-4H,2,5-10H2,1H3,(H,18,19)
InChIKeyXVGJETYXBMKHAZ-UHFFFAOYSA-N
MW348.38 g/mol
LogP-0.95
Rot. Bonds11

About 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-ethoxyethylsulfonyl)amino]propanoic acid

3-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-ethoxyethylsulfonyl)amino]propanoic acid (PubChem CID 170071988) has the molecular formula C13H20N2O7S and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-ethoxyethylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-ethoxyethylsulfonyl)amino]propanoic acid
PubChem CID170071988
Molecular FormulaC13H20N2O7S
Molecular Weight348.38 g/mol
Exact Mass348.10
IUPAC Name3-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-ethoxyethylsulfonyl)amino]propanoic acid
SMILESCCOCCS(=O)(=O)N(CCC(=O)O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C13H20N2O7S/c1-2-22-9-10-23(20,21)14(6-5-13(18)19)7-8-15-11(16)3-4-12(15)17/h3-4H,2,5-10H2,1H3,(H,18,19)
InChIKeyXVGJETYXBMKHAZ-UHFFFAOYSA-N
XLogP-0.95
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoate
CID 170071992
3-[bis(2-ethoxyethyl)sulfamoyl]propanoic acid
CID 82965858
3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid
CID 159459878
2-[2-ethoxyethylsulfonyl(2-methoxyethyl)amino]acetic acid
CID 63246102
2-(2,5-dioxopyrrol-1-yl)ethyl 2-ethoxyethyl carbonate
CID 18718362
3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid
CID 82960749
4-[butylsulfonyl(2-carboxyethyl)amino]butanoic acid
CID 82326450
2-[tert-butyl(2-ethoxyethylsulfonyl)amino]acetic acid
CID 79268992
3-(2-ethoxyethylsulfonylamino)propanoic acid
CID 63245952
2-[cyclopropylmethyl(2-ethoxyethylsulfonyl)amino]acetic acid
CID 63245775
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
3-[2-ethoxyethyl(methyl)amino]propanoic acid
CID 60988072

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-ethoxyethylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-ethoxyethylsulfonyl)amino]propanoic acid (CID 170071988) is 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-ethoxyethylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-ethoxyethylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-ethoxyethylsulfonyl)amino]propanoic acid is CCOCCS(=O)(=O)N(CCC(=O)O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-ethoxyethylsulfonyl)amino]propanoic acid?
The InChIKey is XVGJETYXBMKHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O7S/c1-2-22-9-10-23(20,21)14(6-5-13(18)19)7-8-15-11(16)3-4-12(15)17/h3-4H,2,5-10H2,1H3,(H,18,19).
What are the key properties of 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-ethoxyethylsulfonyl)amino]propanoic acid?
3-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-ethoxyethylsulfonyl)amino]propanoic acid has a molecular weight of 348.38 g/mol, XLogP of -0.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-ethoxyethylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 170071988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).