2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid

C11H16N2O2S — CID 13340365

IUPAC2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid
SMILESCSCC(NCc1ccccc1N)C(=O)O
InChIInChI=1S/C11H16N2O2S/c1-16-7-10(11(14)15)13-6-8-4-2-3-5-9(8)12/h2-5,10,13H,6-7,12H2,1H3,(H,14,15)
InChIKeyIAGPZEOZZJOSGZ-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.17
Rot. Bonds6

About 2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid

2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid (PubChem CID 13340365) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid
PubChem CID13340365
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid
SMILESCSCC(NCc1ccccc1N)C(=O)O
InChIInChI=1S/C11H16N2O2S/c1-16-7-10(11(14)15)13-6-8-4-2-3-5-9(8)12/h2-5,10,13H,6-7,12H2,1H3,(H,14,15)
InChIKeyIAGPZEOZZJOSGZ-UHFFFAOYSA-N
XLogP1.17
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid
CID 13340366
(2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid
CID 46901840
N-[(2-aminophenyl)methyl]-3-methylsulfanylpropanamide
CID 62057045
2-[(2-aminophenyl)methylamino]propan-1-ol
CID 66386252
2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline
CID 66418078
6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid
CID 85204947
2-[(2-aminophenyl)methylamino]propane-1,3-diol
CID 66417695
2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid
CID 69256351
2-[(1-phenylpropylamino)methyl]aniline
CID 66418456
(2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid
CID 6543579
2-(2-aminophenyl)-N-methylacetamide
CID 16772909
(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
CID 107273040

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid?
The IUPAC name of 2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid (CID 13340365) is 2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid?
The canonical SMILES for 2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid is CSCC(NCc1ccccc1N)C(=O)O.
What is the InChIKey of 2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid?
The InChIKey is IAGPZEOZZJOSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-16-7-10(11(14)15)13-6-8-4-2-3-5-9(8)12/h2-5,10,13H,6-7,12H2,1H3,(H,14,15).
What are the key properties of 2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid?
2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid has a molecular weight of 240.33 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 13340365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).