2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid

C17H28N2O5S — CID 142543118

IUPAC2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCN(CCC(OCC)c1nc(C(=O)O)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O5S/c1-6-9-19(16(22)24-17(3,4)5)10-8-13(23-7-2)14-18-12(11-25-14)15(20)21/h11,13H,6-10H2,1-5H3,(H,20,21)
InChIKeyLGEYNVQSLRLEHQ-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.96
Rot. Bonds9

About 2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid

2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 142543118) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID142543118
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Name2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCN(CCC(OCC)c1nc(C(=O)O)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O5S/c1-6-9-19(16(22)24-17(3,4)5)10-8-13(23-7-2)14-18-12(11-25-14)15(20)21/h11,13H,6-10H2,1-5H3,(H,20,21)
InChIKeyLGEYNVQSLRLEHQ-UHFFFAOYSA-N
XLogP3.96
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 147666122
2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 129208098
2-[(1R,3S)-1-acetyloxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 130374370
2-[(1R,3S)-1-hydroxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid;2-[(1R,3S)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 162007197
2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylic acid
CID 137406959
2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 138455984
2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 123487307
2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 168969089
ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate
CID 137407077
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid
CID 170277244
ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate
CID 137407060
2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid
CID 123957885

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid (CID 142543118) is 2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid is CCCN(CCC(OCC)c1nc(C(=O)O)cs1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LGEYNVQSLRLEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-6-9-19(16(22)24-17(3,4)5)10-8-13(23-7-2)14-18-12(11-25-14)15(20)21/h11,13H,6-10H2,1-5H3,(H,20,21).
What are the key properties of 2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid?
2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 372.49 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 142543118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).