2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid

C13H17NO3S — CID 120540736

IUPAC2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
SMILESCSCC(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C13H17NO3S/c1-9(13(16)17)7-10-3-5-11(6-4-10)14-12(15)8-18-2/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOLIVXICZCZAKFV-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.25
Rot. Bonds6

About 2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid

2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid (PubChem CID 120540736) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
PubChem CID120540736
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
SMILESCSCC(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C13H17NO3S/c1-9(13(16)17)7-10-3-5-11(6-4-10)14-12(15)8-18-2/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOLIVXICZCZAKFV-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541519
3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540597
2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
CID 120540601
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid
CID 115164929
2-methylsulfanyl-N-(4-propylphenyl)acetamide
CID 112765657
2-methyl-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120540582
2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid
CID 120541478
2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid
CID 120541424
3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541216
(2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid
CID 129401449

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid (CID 120540736) is 2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid is CSCC(=O)Nc1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid?
The InChIKey is OLIVXICZCZAKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(13(16)17)7-10-3-5-11(6-4-10)14-12(15)8-18-2/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid?
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 120540736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).