methyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate

C22H28F2N2O3S — CID 176690680

IUPACmethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate
SMILESCOC(=O)C[C@@H](N[S@](=O)C(C)(C)C)c1cc(-c2c(C)cccc2C)cc(C(F)F)n1
InChIInChI=1S/C22H28F2N2O3S/c1-13-8-7-9-14(2)20(13)15-10-16(25-18(11-15)21(23)24)17(12-19(27)29-6)26-30(28)22(3,4)5/h7-11,17,21,26H,12H2,1-6H3/t17-,30-/m1/s1
InChIKeyQCWRMEWPCIJTHF-BJLXPSRBSA-N
MW438.54 g/mol
LogP4.96
Rot. Bonds7

About methyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate

methyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate (PubChem CID 176690680) has the molecular formula C22H28F2N2O3S and a molecular weight of 438.54 g/mol. Its IUPAC name is methyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate
PubChem CID176690680
Molecular FormulaC22H28F2N2O3S
Molecular Weight438.54 g/mol
Exact Mass438.18
IUPAC Namemethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate
SMILESCOC(=O)C[C@@H](N[S@](=O)C(C)(C)C)c1cc(-c2c(C)cccc2C)cc(C(F)F)n1
InChIInChI=1S/C22H28F2N2O3S/c1-13-8-7-9-14(2)20(13)15-10-16(25-18(11-15)21(23)24)17(12-19(27)29-6)26-30(28)22(3,4)5/h7-11,17,21,26H,12H2,1-6H3/t17-,30-/m1/s1
InChIKeyQCWRMEWPCIJTHF-BJLXPSRBSA-N
XLogP4.96
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate?
The IUPAC name of methyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate (CID 176690680) is methyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate.
What is the SMILES notation for methyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate?
The canonical SMILES for methyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate is COC(=O)C[C@@H](N[S@](=O)C(C)(C)C)c1cc(-c2c(C)cccc2C)cc(C(F)F)n1.
What is the InChIKey of methyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate?
The InChIKey is QCWRMEWPCIJTHF-BJLXPSRBSA-N. The full InChI is InChI=1S/C22H28F2N2O3S/c1-13-8-7-9-14(2)20(13)15-10-16(25-18(11-15)21(23)24)17(12-19(27)29-6)26-30(28)22(3,4)5/h7-11,17,21,26H,12H2,1-6H3/t17-,30-/m1/s1.
What are the key properties of methyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate?
methyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate has a molecular weight of 438.54 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate is sourced from PubChem (CID 176690680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).