(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid

C17H15F2NO3S — CID 99779679

IUPAC(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CSc1ccc(F)c(F)c1)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H15F2NO3S/c18-13-7-6-12(9-14(13)19)24-10-16(21)20-15(17(22)23)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,20,21)(H,22,23)/t15-/m1/s1
InChIKeyVHMQBFOZFXRCPK-OAHLLOKOSA-N
MW351.37 g/mol
LogP2.87
Rot. Bonds7

About (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid

(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid (PubChem CID 99779679) has the molecular formula C17H15F2NO3S and a molecular weight of 351.37 g/mol. Its IUPAC name is (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid
PubChem CID99779679
Molecular FormulaC17H15F2NO3S
Molecular Weight351.37 g/mol
Exact Mass351.07
IUPAC Name(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CSc1ccc(F)c(F)c1)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H15F2NO3S/c18-13-7-6-12(9-14(13)19)24-10-16(21)20-15(17(22)23)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,20,21)(H,22,23)/t15-/m1/s1
InChIKeyVHMQBFOZFXRCPK-OAHLLOKOSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate
CID 8541759
(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821669
(2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 107820976
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 54990911
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011227
(2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid
CID 119366835
2-(4-bromophenyl)sulfanyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8707512
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737211
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylsulfanylacetamide
CID 51150831
(2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 61152911
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9046433

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid (CID 99779679) is (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid is O=C(CSc1ccc(F)c(F)c1)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid?
The InChIKey is VHMQBFOZFXRCPK-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15F2NO3S/c18-13-7-6-12(9-14(13)19)24-10-16(21)20-15(17(22)23)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,20,21)(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid has a molecular weight of 351.37 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 99779679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).