2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid

C16H23NO4S — CID 57088453

IUPAC2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid
SMILESCC(C(=O)O)N(CCCCS)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C16H23NO4S/c1-12(16(20)21)17(10-2-3-11-22)14-7-4-13(5-8-14)6-9-15(18)19/h4-5,7-8,12,22H,2-3,6,9-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyFRIUVQQTPPXYMH-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.69
Rot. Bonds10

About 2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid

2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid (PubChem CID 57088453) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid
PubChem CID57088453
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid
SMILESCC(C(=O)O)N(CCCCS)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C16H23NO4S/c1-12(16(20)21)17(10-2-3-11-22)14-7-4-13(5-8-14)6-9-15(18)19/h4-5,7-8,12,22H,2-3,6,9-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyFRIUVQQTPPXYMH-UHFFFAOYSA-N
XLogP2.69
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

sodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid
CID 173287382
(2R)-2-(4-ethyl-N-propylanilino)propanoic acid
CID 125045091
3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 57223269
3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid
CID 91109497
[4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium
CID 143652387
2-[2-carboxyethyl-[6-(dimethylamino)-3-pyridinyl]amino]propanoic acid
CID 82309686
2-[N-(carboxymethyl)anilino]propanoic acid
CID 66721985
2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid
CID 82317163
(2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid
CID 100517847
(2R)-2-(4-methoxy-N-propylanilino)propanoic acid
CID 125045208
3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid
CID 60838715
3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid?
The IUPAC name of 2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid (CID 57088453) is 2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid.
What is the SMILES notation for 2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid?
The canonical SMILES for 2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid is CC(C(=O)O)N(CCCCS)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid?
The InChIKey is FRIUVQQTPPXYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12(16(20)21)17(10-2-3-11-22)14-7-4-13(5-8-14)6-9-15(18)19/h4-5,7-8,12,22H,2-3,6,9-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid?
2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid has a molecular weight of 325.43 g/mol, XLogP of 2.69, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid is sourced from PubChem (CID 57088453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).