2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid

C14H19NO3S — CID 62884181

IUPAC2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid
SMILESCC(C)SCC(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO3S/c1-10(2)19-9-13(16)15-8-12(14(17)18)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyGWQNHTPUCBEXDE-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.11
Rot. Bonds7

About 2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid

2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid (PubChem CID 62884181) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid
PubChem CID62884181
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid
SMILESCC(C)SCC(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO3S/c1-10(2)19-9-13(16)15-8-12(14(17)18)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyGWQNHTPUCBEXDE-UHFFFAOYSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid
CID 62883515
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-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid
CID 62884693
3-[[2-(diethylsulfamoyl)acetyl]amino]-2-phenylpropanoic acid
CID 119254729
3-[(3-methyl-3-phenylbutanoyl)amino]-2-phenylpropanoic acid
CID 119255037
2-(3-hydroxybutan-2-ylsulfanyl)-N-(2-phenylpropyl)acetamide
CID 103706138
2-(1-hydroxypropan-2-ylsulfanyl)-N-(2-phenylpropyl)acetamide
CID 112695519
2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid
CID 120688095
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
3-(methylamino)-2-phenylpropanoic acid;hydrochloride
CID 134828159

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of 2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid (CID 62884181) is 2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for 2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for 2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid is CC(C)SCC(=O)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid?
The InChIKey is GWQNHTPUCBEXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10(2)19-9-13(16)15-8-12(14(17)18)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid?
2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 62884181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).