methyl (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-methylsulfanylbutanoate

C19H26N2O4S — CID 134172652

IUPACmethyl (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@](O)(Cc1nccc2oc(CCC3CC3)cc12)[C@@H](N)CSC
InChIInChI=1S/C19H26N2O4S/c1-24-18(22)19(23,17(20)11-26-2)10-15-14-9-13(6-5-12-3-4-12)25-16(14)7-8-21-15/h7-9,12,17,23H,3-6,10-11,20H2,1-2H3/t17-,19+/m0/s1
InChIKeyGTBZNNHYIZEBEO-PKOBYXMFSA-N
MW378.49 g/mol
LogP2.31
Rot. Bonds9

About methyl (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-methylsulfanylbutanoate

methyl (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-methylsulfanylbutanoate (PubChem CID 134172652) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is methyl (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-methylsulfanylbutanoate
PubChem CID134172652
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Namemethyl (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@](O)(Cc1nccc2oc(CCC3CC3)cc12)[C@@H](N)CSC
InChIInChI=1S/C19H26N2O4S/c1-24-18(22)19(23,17(20)11-26-2)10-15-14-9-13(6-5-12-3-4-12)25-16(14)7-8-21-15/h7-9,12,17,23H,3-6,10-11,20H2,1-2H3/t17-,19+/m0/s1
InChIKeyGTBZNNHYIZEBEO-PKOBYXMFSA-N
XLogP2.31
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-methylsulfanylbutanoate (CID 134172652) is methyl (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-methylsulfanylbutanoate is COC(=O)[C@@](O)(Cc1nccc2oc(CCC3CC3)cc12)[C@@H](N)CSC.
What is the InChIKey of methyl (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-methylsulfanylbutanoate?
The InChIKey is GTBZNNHYIZEBEO-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-24-18(22)19(23,17(20)11-26-2)10-15-14-9-13(6-5-12-3-4-12)25-16(14)7-8-21-15/h7-9,12,17,23H,3-6,10-11,20H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of methyl (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-methylsulfanylbutanoate?
methyl (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-methylsulfanylbutanoate has a molecular weight of 378.49 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-methylsulfanylbutanoate is sourced from PubChem (CID 134172652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).