3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid

C12H15NO3S — CID 62883515

IUPAC3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid
SMILESCSCC(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c1-17-8-11(14)13-7-10(12(15)16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyVNMWZBXPFZUJQR-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.33
Rot. Bonds6

About 3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid

3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid (PubChem CID 62883515) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid
PubChem CID62883515
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid
SMILESCSCC(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c1-17-8-11(14)13-7-10(12(15)16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyVNMWZBXPFZUJQR-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid
CID 62884181
3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
2-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119254594
3-(hexanoylamino)-2-phenylpropanoic acid
CID 62883847
3-[(3-methyl-3-phenylbutanoyl)amino]-2-phenylpropanoic acid
CID 119255037
3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid
CID 62884693
N-[(1R)-2-hydroxy-1-phenylethyl]-2-methylsulfanylacetamide
CID 103944553
3-(methylamino)-2-phenylpropanoic acid;hydrochloride
CID 134828159
(2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid
CID 94888525
2-phenyl-3-(4-phenylbutanoylamino)propanoic acid
CID 119254757
3-[[2-(diethylsulfamoyl)acetyl]amino]-2-phenylpropanoic acid
CID 119254729
2-phenyl-3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]propanoic acid
CID 120528796

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid (CID 62883515) is 3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid is CSCC(=O)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid?
The InChIKey is VNMWZBXPFZUJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-17-8-11(14)13-7-10(12(15)16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid?
3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 62883515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).