2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic acid

C11H16N2O2S — CID 10466829

IUPAC2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic acid
SMILESNCc1ccc(SCCNCC(=O)O)cc1
InChIInChI=1S/C11H16N2O2S/c12-7-9-1-3-10(4-2-9)16-6-5-13-8-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)
InChIKeyCLTIAOXFZMTVFG-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.91
Rot. Bonds7

About 2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic acid

2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic acid (PubChem CID 10466829) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic acid
PubChem CID10466829
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic acid
SMILESNCc1ccc(SCCNCC(=O)O)cc1
InChIInChI=1S/C11H16N2O2S/c12-7-9-1-3-10(4-2-9)16-6-5-13-8-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)
InChIKeyCLTIAOXFZMTVFG-UHFFFAOYSA-N
XLogP0.91
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic 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

2-[2-(4-Cyanophenyl)sulfanylethylamino]acetic acid
CID 54583876
Acetic acid, ((4-methylphenyl)thio)-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1)
CID 59544
Acetic acid, ((4-methylphenyl)thio)-, compd. with 2,2'-iminobis(ethanol) (1:1)
CID 60051
5,5-Dimethyl-2-(4-methylmercaptophenyl)-thiazolidine-4(S)-carboxylic acid
CID 2825754
3-[4-(Acetamidomethyl)phenyl]sulfanylpropanoic acid
CID 10634638
2-[[2-(2-Aminoacetyl)sulfanylphenyl]methylamino]acetic acid
CID 139212831
2-[4-(Trifluoromethylsulfanyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 43095019
2-[[4-(Trifluoromethylsulfanyl)phenyl]methylamino]acetic acid
CID 43135194
2-[2-[3-(Trifluoromethyl)phenyl]sulfanylethylamino]acetic acid
CID 43465869
2-[[4-(Trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid
CID 54959377
(4R)-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 61147742
Methyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate
CID 63807493

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic acid?
The IUPAC name of 2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic acid (CID 10466829) is 2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic acid.
What is the SMILES notation for 2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic acid?
The canonical SMILES for 2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic acid is NCc1ccc(SCCNCC(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic acid?
The InChIKey is CLTIAOXFZMTVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c12-7-9-1-3-10(4-2-9)16-6-5-13-8-11(14)15/h1-4,13H,5-8,12H2,(H,14,15).
What are the key properties of 2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic acid?
2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic acid has a molecular weight of 240.33 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(aminomethyl)phenyl]sulfanylethylamino]acetic acid is sourced from PubChem (CID 10466829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).