methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate

C14H19F2NO2S — CID 157389994

IUPACmethyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate
SMILESCOC(=O)[C@@H](N)[C@@](C)(CSc1ccc(C)cc1)C(F)F
InChIInChI=1S/C14H19F2NO2S/c1-9-4-6-10(7-5-9)20-8-14(2,13(15)16)11(17)12(18)19-3/h4-7,11,13H,8,17H2,1-3H3/t11-,14-/m1/s1
InChIKeyQFKUFXIBHYPWOD-BXUZGUMPSA-N
MW303.37 g/mol
LogP2.86
Rot. Bonds6

About methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate

methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate (PubChem CID 157389994) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate
PubChem CID157389994
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Namemethyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate
SMILESCOC(=O)[C@@H](N)[C@@](C)(CSc1ccc(C)cc1)C(F)F
InChIInChI=1S/C14H19F2NO2S/c1-9-4-6-10(7-5-9)20-8-14(2,13(15)16)11(17)12(18)19-3/h4-7,11,13H,8,17H2,1-3H3/t11-,14-/m1/s1
InChIKeyQFKUFXIBHYPWOD-BXUZGUMPSA-N
XLogP2.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate with MolForge

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Related Compounds

methyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate
CID 156577390
methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate
CID 102184120
methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate
CID 63917659
methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate
CID 66066407
methyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate
CID 175604387
2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide
CID 81341154
methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate
CID 64709686
2-fluoro-2-methyl-3-(4-methylphenyl)sulfanylpropan-1-amine
CID 105467034
(4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate
CID 13452216
methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate
CID 116946012
methyl 2-amino-3,3-difluoro-2-(4-methylphenyl)propanoate
CID 105486345
methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate
CID 116940309

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate?
The IUPAC name of methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate (CID 157389994) is methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate.
What is the SMILES notation for methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate?
The canonical SMILES for methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate is COC(=O)[C@@H](N)[C@@](C)(CSc1ccc(C)cc1)C(F)F.
What is the InChIKey of methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate?
The InChIKey is QFKUFXIBHYPWOD-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-9-4-6-10(7-5-9)20-8-14(2,13(15)16)11(17)12(18)19-3/h4-7,11,13H,8,17H2,1-3H3/t11-,14-/m1/s1.
What are the key properties of methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate?
methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate has a molecular weight of 303.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate is sourced from PubChem (CID 157389994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).