methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate

C15H20FNO3S — CID 43408320

IUPACmethyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CCSc1ccccc1F)C(C)C
InChIInChI=1S/C15H20FNO3S/c1-10(2)14(15(19)20-3)17-13(18)8-9-21-12-7-5-4-6-11(12)16/h4-7,10,14H,8-9H2,1-3H3,(H,17,18)
InChIKeyZUSGPQDFUYDNOE-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.62
Rot. Bonds7

About methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate

methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate (PubChem CID 43408320) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate
PubChem CID43408320
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Namemethyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CCSc1ccccc1F)C(C)C
InChIInChI=1S/C15H20FNO3S/c1-10(2)14(15(19)20-3)17-13(18)8-9-21-12-7-5-4-6-11(12)16/h4-7,10,14H,8-9H2,1-3H3,(H,17,18)
InChIKeyZUSGPQDFUYDNOE-UHFFFAOYSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluorophenyl)sulfanylethyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573213
3-(2-fluorophenyl)sulfanylpropanehydrazide
CID 43236853
3-(2-fluorophenyl)sulfanyl-N-[(2S)-1-hydroxybutan-2-yl]propanamide
CID 93041484
2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid
CID 43469420
methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 63324348
3-(2-fluorophenyl)sulfanyl-N-[(2R)-2-hydroxypropyl]propanamide
CID 83032259
(2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid
CID 61152189
2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid
CID 63930983
N-(2-amino-2-oxoethoxy)-3-(2-fluorophenyl)sulfanylpropanamide
CID 112550573
methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
CID 86978264
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 61137724
3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide
CID 119502265

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate (CID 43408320) is methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate is COC(=O)C(NC(=O)CCSc1ccccc1F)C(C)C.
What is the InChIKey of methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate?
The InChIKey is ZUSGPQDFUYDNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-10(2)14(15(19)20-3)17-13(18)8-9-21-12-7-5-4-6-11(12)16/h4-7,10,14H,8-9H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate?
methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate has a molecular weight of 313.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate is sourced from PubChem (CID 43408320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).