methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate

C18H22N2O3S — CID 102210525

IUPACmethyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](NS(=O)c1ccc(C)cc1)c1cccnc1
InChIInChI=1S/C18H22N2O3S/c1-13-7-9-15(10-8-13)24(22)20-16(14-6-5-11-19-12-14)18(2,3)17(21)23-4/h5-12,16,20H,1-4H3/t16-,24?/m0/s1
InChIKeyINLCZNIYICIXAJ-FXIRQEPWSA-N
MW346.45 g/mol
LogP2.94
Rot. Bonds6

About methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate

methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate (PubChem CID 102210525) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate
PubChem CID102210525
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namemethyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](NS(=O)c1ccc(C)cc1)c1cccnc1
InChIInChI=1S/C18H22N2O3S/c1-13-7-9-15(10-8-13)24(22)20-16(14-6-5-11-19-12-14)18(2,3)17(21)23-4/h5-12,16,20H,1-4H3/t16-,24?/m0/s1
InChIKeyINLCZNIYICIXAJ-FXIRQEPWSA-N
XLogP2.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]propanamide
CID 92500199
2-methyl-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]propane-2-sulfinamide
CID 134988458
methyl 3-(tert-butylsulfinylamino)-3-(6-methoxy-3-pyridinyl)-2,2-dimethylpropanoate
CID 134500574
2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone
CID 22282292
2-methyl-N-[(1S)-1-pyridin-3-ylethyl]propane-2-sulfinamide
CID 102512778
2-methyl-N-[(1R)-1-pyridin-3-ylethyl]propane-2-sulfinamide
CID 102512780
N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide
CID 102010983
methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate
CID 10759809
(S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide
CID 11244818
methyl 2-methyl-2-pyridin-3-ylpropanoate
CID 54537815
3-(4-methylphenyl)sulfinylpyridine
CID 10512966
(S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide
CID 11732961

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate (CID 102210525) is methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate is COC(=O)C(C)(C)[C@@H](NS(=O)c1ccc(C)cc1)c1cccnc1.
What is the InChIKey of methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate?
The InChIKey is INLCZNIYICIXAJ-FXIRQEPWSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13-7-9-15(10-8-13)24(22)20-16(14-6-5-11-19-12-14)18(2,3)17(21)23-4/h5-12,16,20H,1-4H3/t16-,24?/m0/s1.
What are the key properties of methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate?
methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate has a molecular weight of 346.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 102210525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).