(2S)-4-(2-acetamidoethylsulfamoyl)-2-aminobutanoic acid

C8H17N3O5S — CID 89124138

IUPAC(2S)-4-(2-acetamidoethylsulfamoyl)-2-aminobutanoic acid
SMILESCC(=O)NCCNS(=O)(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C8H17N3O5S/c1-6(12)10-3-4-11-17(15,16)5-2-7(9)8(13)14/h7,11H,2-5,9H2,1H3,(H,10,12)(H,13,14)/t7-/m0/s1
InChIKeyNRWCHTXHDHWARZ-ZETCQYMHSA-N
MW267.31 g/mol
LogP-2.16
Rot. Bonds8

About (2S)-4-(2-acetamidoethylsulfamoyl)-2-aminobutanoic acid

(2S)-4-(2-acetamidoethylsulfamoyl)-2-aminobutanoic acid (PubChem CID 89124138) has the molecular formula C8H17N3O5S and a molecular weight of 267.31 g/mol. Its IUPAC name is (2S)-4-(2-acetamidoethylsulfamoyl)-2-aminobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(2-acetamidoethylsulfamoyl)-2-aminobutanoic acid
PubChem CID89124138
Molecular FormulaC8H17N3O5S
Molecular Weight267.31 g/mol
Exact Mass267.09
IUPAC Name(2S)-4-(2-acetamidoethylsulfamoyl)-2-aminobutanoic acid
SMILESCC(=O)NCCNS(=O)(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C8H17N3O5S/c1-6(12)10-3-4-11-17(15,16)5-2-7(9)8(13)14/h7,11H,2-5,9H2,1H3,(H,10,12)(H,13,14)/t7-/m0/s1
InChIKeyNRWCHTXHDHWARZ-ZETCQYMHSA-N
XLogP-2.16
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-2.16
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 (2S)-4-(2-acetamidoethylsulfamoyl)-2-aminobutanoic acid?
The IUPAC name of (2S)-4-(2-acetamidoethylsulfamoyl)-2-aminobutanoic acid (CID 89124138) is (2S)-4-(2-acetamidoethylsulfamoyl)-2-aminobutanoic acid.
What is the SMILES notation for (2S)-4-(2-acetamidoethylsulfamoyl)-2-aminobutanoic acid?
The canonical SMILES for (2S)-4-(2-acetamidoethylsulfamoyl)-2-aminobutanoic acid is CC(=O)NCCNS(=O)(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-4-(2-acetamidoethylsulfamoyl)-2-aminobutanoic acid?
The InChIKey is NRWCHTXHDHWARZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17N3O5S/c1-6(12)10-3-4-11-17(15,16)5-2-7(9)8(13)14/h7,11H,2-5,9H2,1H3,(H,10,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-4-(2-acetamidoethylsulfamoyl)-2-aminobutanoic acid?
(2S)-4-(2-acetamidoethylsulfamoyl)-2-aminobutanoic acid has a molecular weight of 267.31 g/mol, XLogP of -2.16, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-acetamidoethylsulfamoyl)-2-aminobutanoic acid is sourced from PubChem (CID 89124138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).