diethyl (2R,3R)-2-acetamido-3-ethylsulfanylbutanedioate

C12H21NO5S — CID 56932147

IUPACdiethyl (2R,3R)-2-acetamido-3-ethylsulfanylbutanedioate
SMILESCCOC(=O)[C@@H](NC(C)=O)[C@@H](SCC)C(=O)OCC
InChIInChI=1S/C12H21NO5S/c1-5-17-11(15)9(13-8(4)14)10(19-7-3)12(16)18-6-2/h9-10H,5-7H2,1-4H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyJHOKLZXQGKJNAY-VHSXEESVSA-N
MW291.37 g/mol
LogP0.74
Rot. Bonds8

About diethyl (2R,3R)-2-acetamido-3-ethylsulfanylbutanedioate

diethyl (2R,3R)-2-acetamido-3-ethylsulfanylbutanedioate (PubChem CID 56932147) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is diethyl (2R,3R)-2-acetamido-3-ethylsulfanylbutanedioate.

Molecular Properties

Compound Namediethyl (2R,3R)-2-acetamido-3-ethylsulfanylbutanedioate
PubChem CID56932147
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Namediethyl (2R,3R)-2-acetamido-3-ethylsulfanylbutanedioate
SMILESCCOC(=O)[C@@H](NC(C)=O)[C@@H](SCC)C(=O)OCC
InChIInChI=1S/C12H21NO5S/c1-5-17-11(15)9(13-8(4)14)10(19-7-3)12(16)18-6-2/h9-10H,5-7H2,1-4H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyJHOKLZXQGKJNAY-VHSXEESVSA-N
XLogP0.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R)-2-acetamido-3-ethylsulfanylbutanedioate?
The IUPAC name of diethyl (2R,3R)-2-acetamido-3-ethylsulfanylbutanedioate (CID 56932147) is diethyl (2R,3R)-2-acetamido-3-ethylsulfanylbutanedioate.
What is the SMILES notation for diethyl (2R,3R)-2-acetamido-3-ethylsulfanylbutanedioate?
The canonical SMILES for diethyl (2R,3R)-2-acetamido-3-ethylsulfanylbutanedioate is CCOC(=O)[C@@H](NC(C)=O)[C@@H](SCC)C(=O)OCC.
What is the InChIKey of diethyl (2R,3R)-2-acetamido-3-ethylsulfanylbutanedioate?
The InChIKey is JHOKLZXQGKJNAY-VHSXEESVSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-5-17-11(15)9(13-8(4)14)10(19-7-3)12(16)18-6-2/h9-10H,5-7H2,1-4H3,(H,13,14)/t9-,10+/m0/s1.
What are the key properties of diethyl (2R,3R)-2-acetamido-3-ethylsulfanylbutanedioate?
diethyl (2R,3R)-2-acetamido-3-ethylsulfanylbutanedioate has a molecular weight of 291.37 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R)-2-acetamido-3-ethylsulfanylbutanedioate is sourced from PubChem (CID 56932147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).