2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid

C13H18N2O5S — CID 54100448

IUPAC2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid
SMILESNCCCC(=O)N(CCS(=O)(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C13H18N2O5S/c14-8-4-7-12(16)15(9-10-21(18,19)20)13(17)11-5-2-1-3-6-11/h1-3,5-6H,4,7-10,14H2,(H,18,19,20)
InChIKeyNADYLIDNLMMDDU-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.28
Rot. Bonds7

About 2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid

2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid (PubChem CID 54100448) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid
PubChem CID54100448
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid
SMILESNCCCC(=O)N(CCS(=O)(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C13H18N2O5S/c14-8-4-7-12(16)15(9-10-21(18,19)20)13(17)11-5-2-1-3-6-11/h1-3,5-6H,4,7-10,14H2,(H,18,19,20)
InChIKeyNADYLIDNLMMDDU-UHFFFAOYSA-N
XLogP0.28
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid (CID 54100448) is 2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid is NCCCC(=O)N(CCS(=O)(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid?
The InChIKey is NADYLIDNLMMDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c14-8-4-7-12(16)15(9-10-21(18,19)20)13(17)11-5-2-1-3-6-11/h1-3,5-6H,4,7-10,14H2,(H,18,19,20).
What are the key properties of 2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid?
2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid has a molecular weight of 314.36 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-aminobutanoyl(benzoyl)amino]ethanesulfonic acid is sourced from PubChem (CID 54100448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).