methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate

C22H30N2O7S — CID 14754574

IUPACmethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate
SMILESCOC(=O)C(CC1=CCCN(S(=O)(=O)c2ccc(C)cc2)C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O7S/c1-15-9-11-17(12-10-15)32(28,29)24-13-7-8-16(19(24)25)14-18(20(26)30-6)23(5)21(27)31-22(2,3)4/h8-12,18H,7,13-14H2,1-6H3
InChIKeyUXAZJNNDYLCTJI-UHFFFAOYSA-N
MW466.56 g/mol
LogP2.64
Rot. Bonds6

About methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate

methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate (PubChem CID 14754574) has the molecular formula C22H30N2O7S and a molecular weight of 466.56 g/mol. Its IUPAC name is methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate
PubChem CID14754574
Molecular FormulaC22H30N2O7S
Molecular Weight466.56 g/mol
Exact Mass466.18
IUPAC Namemethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate
SMILESCOC(=O)C(CC1=CCCN(S(=O)(=O)c2ccc(C)cc2)C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O7S/c1-15-9-11-17(12-10-15)32(28,29)24-13-7-8-16(19(24)25)14-18(20(26)30-6)23(5)21(27)31-22(2,3)4/h8-12,18H,7,13-14H2,1-6H3
InChIKeyUXAZJNNDYLCTJI-UHFFFAOYSA-N
XLogP2.64
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-Ethoxy-2-oxoethylamino)-2-(4-methylphenyl sulfonamido)-5-oxopentanoic acid
CID 238657
methyl 3-[(4aS,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 134839771
tert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate
CID 11476051
N-t-butyloxycarbonyl-O-p-toluenesulfonyl-l-proline
CID 129882792
methyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate
CID 134933596
methyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
CID 162418012
methyl 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
CID 162418013
Methyl 3-[1-(benzenesulfonyl)-6-oxo-2,3-dihydropyridin-5-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate
CID 10951895
2-[(4-Methylbenzene-1-sulfonyl)amino]-5-(morpholin-4-yl)-5-oxopentanoic acid
CID 243177
Methyl 5-(methylamino)-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 291160
Methyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 3888009
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate
CID 54066480

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate?
The IUPAC name of methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate (CID 14754574) is methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate.
What is the SMILES notation for methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate?
The canonical SMILES for methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate is COC(=O)C(CC1=CCCN(S(=O)(=O)c2ccc(C)cc2)C1=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate?
The InChIKey is UXAZJNNDYLCTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7S/c1-15-9-11-17(12-10-15)32(28,29)24-13-7-8-16(19(24)25)14-18(20(26)30-6)23(5)21(27)31-22(2,3)4/h8-12,18H,7,13-14H2,1-6H3.
What are the key properties of methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate?
methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate has a molecular weight of 466.56 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate is sourced from PubChem (CID 14754574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).