2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane

C19H32N2O6S — CID 145146468

IUPAC2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane
SMILESCC.CC(=O)OC(CC(NC(=O)OC(C)(C)C)C(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C17H26N2O6S.C2H6/c1-9(2)11(19-16(23)25-17(4,5)6)7-13(24-10(3)20)14-18-12(8-26-14)15(21)22;1-2/h8-9,11,13H,7H2,1-6H3,(H,19,23)(H,21,22);1-2H3
InChIKeyGSZFGFJAIYOQEM-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.41
Rot. Bonds7

About 2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane

2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane (PubChem CID 145146468) has the molecular formula C19H32N2O6S and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane.

Molecular Properties

Compound Name2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane
PubChem CID145146468
Molecular FormulaC19H32N2O6S
Molecular Weight416.54 g/mol
Exact Mass416.20
IUPAC Name2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane
SMILESCC.CC(=O)OC(CC(NC(=O)OC(C)(C)C)C(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C17H26N2O6S.C2H6/c1-9(2)11(19-16(23)25-17(4,5)6)7-13(24-10(3)20)14-18-12(8-26-14)15(21)22;1-2/h8-9,11,13H,7H2,1-6H3,(H,19,23)(H,21,22);1-2H3
InChIKeyGSZFGFJAIYOQEM-UHFFFAOYSA-N
XLogP4.41
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane with MolForge

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Related Compounds

ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 142543096
methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 162451851
methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate
CID 174789482
2-[(1R,3S)-1-acetyloxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 130374370
2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 123487307
[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazol-4-yl]methyl acetate
CID 122521409
[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate;propane
CID 142543090
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 19020701
methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate
CID 12991951
CID 157375778
CID 157375778
2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 138455984
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949473

Frequently Asked Questions

What is the IUPAC name of 2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane?
The IUPAC name of 2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane (CID 145146468) is 2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane.
What is the SMILES notation for 2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane?
The canonical SMILES for 2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane is CC.CC(=O)OC(CC(NC(=O)OC(C)(C)C)C(C)C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane?
The InChIKey is GSZFGFJAIYOQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6S.C2H6/c1-9(2)11(19-16(23)25-17(4,5)6)7-13(24-10(3)20)14-18-12(8-26-14)15(21)22;1-2/h8-9,11,13H,7H2,1-6H3,(H,19,23)(H,21,22);1-2H3.
What are the key properties of 2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane?
2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane has a molecular weight of 416.54 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane is sourced from PubChem (CID 145146468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).