2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C21H24FNO3S — CID 7573213

IUPAC2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCCSc1ccccc1F
InChIInChI=1S/C21H24FNO3S/c1-15(2)20(23-19(24)14-16-8-4-3-5-9-16)21(25)26-12-13-27-18-11-7-6-10-17(18)22/h3-11,15,20H,12-14H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeySPHLMDXKBSIMKK-FQEVSTJZSA-N
MW389.49 g/mol
LogP3.84
Rot. Bonds9

About 2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 7573213) has the molecular formula C21H24FNO3S and a molecular weight of 389.49 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID7573213
Molecular FormulaC21H24FNO3S
Molecular Weight389.49 g/mol
Exact Mass389.15
IUPAC Name2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCCSc1ccccc1F
InChIInChI=1S/C21H24FNO3S/c1-15(2)20(23-19(24)14-16-8-4-3-5-9-16)21(25)26-12-13-27-18-11-7-6-10-17(18)22/h3-11,15,20H,12-14H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeySPHLMDXKBSIMKK-FQEVSTJZSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenoxy)ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903355
methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate
CID 43408320
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573226
cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903357
[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573092
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573235
(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848214
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42921228
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573103
(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573218

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of 2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 7573213) is 2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for 2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCCSc1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is SPHLMDXKBSIMKK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24FNO3S/c1-15(2)20(23-19(24)14-16-8-4-3-5-9-16)21(25)26-12-13-27-18-11-7-6-10-17(18)22/h3-11,15,20H,12-14H2,1-2H3,(H,23,24)/t20-/m0/s1.
What are the key properties of 2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 389.49 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 7573213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).