2-[(4-methylsulfanylphenyl)methylamino]propanoic acid

C11H15NO2S — CID 43467247

IUPAC2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
SMILESCSc1ccc(CNC(C)C(=O)O)cc1
InChIInChI=1S/C11H15NO2S/c1-8(11(13)14)12-7-9-3-5-10(15-2)6-4-9/h3-6,8,12H,7H2,1-2H3,(H,13,14)
InChIKeyMWBPELQOBDYQSK-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.97
Rot. Bonds5

About 2-[(4-methylsulfanylphenyl)methylamino]propanoic acid

2-[(4-methylsulfanylphenyl)methylamino]propanoic acid (PubChem CID 43467247) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
PubChem CID43467247
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
SMILESCSc1ccc(CNC(C)C(=O)O)cc1
InChIInChI=1S/C11H15NO2S/c1-8(11(13)14)12-7-9-3-5-10(15-2)6-4-9/h3-6,8,12H,7H2,1-2H3,(H,13,14)
InChIKeyMWBPELQOBDYQSK-UHFFFAOYSA-N
XLogP1.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate
CID 54960333
N-(2-methylpropyl)-2-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 115591536
2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride
CID 165361609
2-[(4-tert-butylphenyl)methylamino]propanoic acid
CID 43467143
2-[(4-methylsulfanylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931631
(3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
CID 103854632
4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid
CID 65347964
ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012
2-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 43466880
2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid
CID 107244230
(2R)-2-[[4-(2-trimethylsilylethynyl)phenyl]methylamino]propanoic acid
CID 59451860

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)methylamino]propanoic acid?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methylamino]propanoic acid (CID 43467247) is 2-[(4-methylsulfanylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methylamino]propanoic acid is CSc1ccc(CNC(C)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methylamino]propanoic acid?
The InChIKey is MWBPELQOBDYQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8(11(13)14)12-7-9-3-5-10(15-2)6-4-9/h3-6,8,12H,7H2,1-2H3,(H,13,14).
What are the key properties of 2-[(4-methylsulfanylphenyl)methylamino]propanoic acid?
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid has a molecular weight of 225.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 43467247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).