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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Related Compounds

4-(2-Amino-1,3-thiazol-4-yl)-4-(ethoxycarbonyl)octanoic acid
CID 2865030
2-(2-Amino-thiazol-4-yl)-2-propyl-pentanedioic acid 1-ethyl ester 5-methyl ester
CID 653182
4-(2-Amino-1,3-thiazol-4-yl)-4-(ethoxycarbonyl)-7-methyloctanoic acid
CID 2871821
4-(2-Amino-1,3-thiazol-4-yl)-4-(ethoxycarbonyl)hexanoic acid
CID 2900629
Ethyl 1-(2-amino-1,3-thiazol-4-yl)-4-(difluoromethylidene)cyclohexane-1-carboxylate
CID 178959094
4-(2-Amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid
CID 3142838
Ethyl 2-(2-amino-4-thiazolyl)heptanoate
CID 587869
N-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid
CID 59735061
2-(2-Amino-1,3-thiazol-4-yl)-3-hydroxypentanedioic acid
CID 88674415
Methyl 1-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate
CID 138701264
Ethyl 2-(2-amino-1,3-thiazol-4-yl)hexanoate
CID 141354069
1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate
CID 166504881

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).