3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid

C12H15NO3S — CID 119350905

IUPAC3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid
SMILESCSC(C(=O)NCCC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c1-17-11(9-5-3-2-4-6-9)12(16)13-8-7-10(14)15/h2-6,11H,7-8H2,1H3,(H,13,16)(H,14,15)
InChIKeyNIQJJPKHAVXGSP-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.68
Rot. Bonds6

About 3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid

3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid (PubChem CID 119350905) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid
PubChem CID119350905
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid
SMILESCSC(C(=O)NCCC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c1-17-11(9-5-3-2-4-6-9)12(16)13-8-7-10(14)15/h2-6,11H,7-8H2,1H3,(H,13,16)(H,14,15)
InChIKeyNIQJJPKHAVXGSP-UHFFFAOYSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide
CID 124843564
5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid
CID 119234592
3-(benzhydrylcarbamoylamino)propanoic acid
CID 108867375
(2R)-2-methylsulfanyl-2-phenylacetamide
CID 101026307
3-(1-phenylethylamino)propanoic acid
CID 2826777
3-(2-phenoxypropanoylamino)propanoic acid
CID 43092387
N-(1-aminohexan-2-yl)-2-methylsulfanyl-2-phenylacetamide
CID 119667243
3-[(2-methyl-1-phenylpropyl)amino]propanoic acid
CID 43234771
3-[[(2R)-2-benzyl-3-methylbutanoyl]amino]propanoic acid
CID 124682272
3-[[2-(3,3-diphenylpropyl)benzoyl]amino]propanoic acid
CID 68910081
3-[2,2-diphenylethyl(methyl)amino]propanoic acid
CID 107292983
3-[(1-hydroxy-1-phenylpropan-2-yl)amino]propanoic acid
CID 4299373

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid?
The IUPAC name of 3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid (CID 119350905) is 3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid is CSC(C(=O)NCCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid?
The InChIKey is NIQJJPKHAVXGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-17-11(9-5-3-2-4-6-9)12(16)13-8-7-10(14)15/h2-6,11H,7-8H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid?
3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid is sourced from PubChem (CID 119350905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).