ethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate

C19H32N2O4S — CID 167438530

IUPACethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(OC)nc1CC(CC(C)C)NS(=O)C(C)(C)C
InChIInChI=1S/C19H32N2O4S/c1-8-25-18(22)15-9-10-17(24-7)20-16(15)12-14(11-13(2)3)21-26(23)19(4,5)6/h9-10,13-14,21H,8,11-12H2,1-7H3
InChIKeyJMIYSFKXDCSVIF-UHFFFAOYSA-N
MW384.54 g/mol
LogP3.28
Rot. Bonds9

About ethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate

ethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate (PubChem CID 167438530) has the molecular formula C19H32N2O4S and a molecular weight of 384.54 g/mol. Its IUPAC name is ethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate
PubChem CID167438530
Molecular FormulaC19H32N2O4S
Molecular Weight384.54 g/mol
Exact Mass384.21
IUPAC Nameethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(OC)nc1CC(CC(C)C)NS(=O)C(C)(C)C
InChIInChI=1S/C19H32N2O4S/c1-8-25-18(22)15-9-10-17(24-7)20-16(15)12-14(11-13(2)3)21-26(23)19(4,5)6/h9-10,13-14,21H,8,11-12H2,1-7H3
InChIKeyJMIYSFKXDCSVIF-UHFFFAOYSA-N
XLogP3.28
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate
CID 167153797
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
CID 102471388
ethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate
CID 138674232
ethyl (2S)-2-[[(R)-tert-butylsulfinyl]amino]propanoate
CID 10751477
ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate
CID 123454709
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2,3,4-trimethoxyphenyl)acetate
CID 56839274
ethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate
CID 69082487
ethyl 8-[(1S)-1,2-dihydroxyethyl]-2-methoxyquinoline-5-carboxylate
CID 67350300
ethyl 2-(3,3-dimethylbutylamino)-6-methylpyridine-3-carboxylate
CID 67273917
ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate
CID 71573468
ethyl 3-chloro-6-methoxypyridine-2-carboxylate
CID 46311313
ethyl 2-[(2-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylate
CID 104695418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate (CID 167438530) is ethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate is CCOC(=O)c1ccc(OC)nc1CC(CC(C)C)NS(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate?
The InChIKey is JMIYSFKXDCSVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O4S/c1-8-25-18(22)15-9-10-17(24-7)20-16(15)12-14(11-13(2)3)21-26(23)19(4,5)6/h9-10,13-14,21H,8,11-12H2,1-7H3.
What are the key properties of ethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate?
ethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate has a molecular weight of 384.54 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate is sourced from PubChem (CID 167438530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).