ethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate

C20H34N2O3S — CID 143467045

IUPACethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate
SMILESCC.CC.COC(=O)C(N)Cc1ccc(C2=CCN(S(C)=O)CC2)cc1
InChIInChI=1S/C16H22N2O3S.2C2H6/c1-21-16(19)15(17)11-12-3-5-13(6-4-12)14-7-9-18(10-8-14)22(2)20;2*1-2/h3-7,15H,8-11,17H2,1-2H3;2*1-2H3
InChIKeyYYWHBZLUVKKMFO-UHFFFAOYSA-N
MW382.57 g/mol
LogP3.16
Rot. Bonds5

About ethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate

ethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate (PubChem CID 143467045) has the molecular formula C20H34N2O3S and a molecular weight of 382.57 g/mol. Its IUPAC name is ethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate
PubChem CID143467045
Molecular FormulaC20H34N2O3S
Molecular Weight382.57 g/mol
Exact Mass382.23
IUPAC Nameethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate
SMILESCC.CC.COC(=O)C(N)Cc1ccc(C2=CCN(S(C)=O)CC2)cc1
InChIInChI=1S/C16H22N2O3S.2C2H6/c1-21-16(19)15(17)11-12-3-5-13(6-4-12)14-7-9-18(10-8-14)22(2)20;2*1-2/h3-7,15H,8-11,17H2,1-2H3;2*1-2H3
InChIKeyYYWHBZLUVKKMFO-UHFFFAOYSA-N
XLogP3.16
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate?
The IUPAC name of ethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate (CID 143467045) is ethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate.
What is the SMILES notation for ethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate?
The canonical SMILES for ethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate is CC.CC.COC(=O)C(N)Cc1ccc(C2=CCN(S(C)=O)CC2)cc1.
What is the InChIKey of ethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate?
The InChIKey is YYWHBZLUVKKMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S.2C2H6/c1-21-16(19)15(17)11-12-3-5-13(6-4-12)14-7-9-18(10-8-14)22(2)20;2*1-2/h3-7,15H,8-11,17H2,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate?
ethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate has a molecular weight of 382.57 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate is sourced from PubChem (CID 143467045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).