1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate

C14H22N2O4S — CID 2055170

IUPAC1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate
SMILESCCC[C@@](CCC(=O)OC)(C(=O)OCC)c1csc(N)n1
InChIInChI=1S/C14H22N2O4S/c1-4-7-14(12(18)20-5-2,8-6-11(17)19-3)10-9-21-13(15)16-10/h9H,4-8H2,1-3H3,(H2,15,16)/t14-/m0/s1
InChIKeyZAUYDTNANLYZLL-AWEZNQCLSA-N
MW314.41 g/mol
LogP2.28
Rot. Bonds8

About 1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate

1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate (PubChem CID 2055170) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate
PubChem CID2055170
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate
SMILESCCC[C@@](CCC(=O)OC)(C(=O)OCC)c1csc(N)n1
InChIInChI=1S/C14H22N2O4S/c1-4-7-14(12(18)20-5-2,8-6-11(17)19-3)10-9-21-13(15)16-10/h9H,4-8H2,1-3H3,(H2,15,16)/t14-/m0/s1
InChIKeyZAUYDTNANLYZLL-AWEZNQCLSA-N
XLogP2.28
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate (CID 2055170) is 1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate is CCC[C@@](CCC(=O)OC)(C(=O)OCC)c1csc(N)n1.
What is the InChIKey of 1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate?
The InChIKey is ZAUYDTNANLYZLL-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-7-14(12(18)20-5-2,8-6-11(17)19-3)10-9-21-13(15)16-10/h9H,4-8H2,1-3H3,(H2,15,16)/t14-/m0/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate?
1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate has a molecular weight of 314.41 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate is sourced from PubChem (CID 2055170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).