3-(2-acetamidoethylsulfamoyl)-2-aminopropanoic acid

C7H15N3O5S — CID 87289667

IUPAC3-(2-acetamidoethylsulfamoyl)-2-aminopropanoic acid
SMILESCC(=O)NCCNS(=O)(=O)CC(N)C(=O)O
InChIInChI=1S/C7H15N3O5S/c1-5(11)9-2-3-10-16(14,15)4-6(8)7(12)13/h6,10H,2-4,8H2,1H3,(H,9,11)(H,12,13)
InChIKeyJMEXRESJKMZVPU-UHFFFAOYSA-N
MW253.28 g/mol
LogP-2.55
Rot. Bonds7

About 3-(2-acetamidoethylsulfamoyl)-2-aminopropanoic acid

3-(2-acetamidoethylsulfamoyl)-2-aminopropanoic acid (PubChem CID 87289667) has the molecular formula C7H15N3O5S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-(2-acetamidoethylsulfamoyl)-2-aminopropanoic acid.

Molecular Properties

Compound Name3-(2-acetamidoethylsulfamoyl)-2-aminopropanoic acid
PubChem CID87289667
Molecular FormulaC7H15N3O5S
Molecular Weight253.28 g/mol
Exact Mass253.07
IUPAC Name3-(2-acetamidoethylsulfamoyl)-2-aminopropanoic acid
SMILESCC(=O)NCCNS(=O)(=O)CC(N)C(=O)O
InChIInChI=1S/C7H15N3O5S/c1-5(11)9-2-3-10-16(14,15)4-6(8)7(12)13/h6,10H,2-4,8H2,1H3,(H,9,11)(H,12,13)
InChIKeyJMEXRESJKMZVPU-UHFFFAOYSA-N
XLogP-2.55
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-2.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoethylsulfamoyl)-2-aminopropanoic acid?
The IUPAC name of 3-(2-acetamidoethylsulfamoyl)-2-aminopropanoic acid (CID 87289667) is 3-(2-acetamidoethylsulfamoyl)-2-aminopropanoic acid.
What is the SMILES notation for 3-(2-acetamidoethylsulfamoyl)-2-aminopropanoic acid?
The canonical SMILES for 3-(2-acetamidoethylsulfamoyl)-2-aminopropanoic acid is CC(=O)NCCNS(=O)(=O)CC(N)C(=O)O.
What is the InChIKey of 3-(2-acetamidoethylsulfamoyl)-2-aminopropanoic acid?
The InChIKey is JMEXRESJKMZVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O5S/c1-5(11)9-2-3-10-16(14,15)4-6(8)7(12)13/h6,10H,2-4,8H2,1H3,(H,9,11)(H,12,13).
What are the key properties of 3-(2-acetamidoethylsulfamoyl)-2-aminopropanoic acid?
3-(2-acetamidoethylsulfamoyl)-2-aminopropanoic acid has a molecular weight of 253.28 g/mol, XLogP of -2.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoethylsulfamoyl)-2-aminopropanoic acid is sourced from PubChem (CID 87289667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).