2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid

C18H30N2O5S — CID 129208098

IUPAC2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCCO[C@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C18H30N2O5S/c1-8-24-14(15-19-12(10-26-15)16(21)22)9-13(11(2)3)20(7)17(23)25-18(4,5)6/h10-11,13-14H,8-9H2,1-7H3,(H,21,22)/t13-,14-/m1/s1
InChIKeyGDTAEMYUDJLLJG-ZIAGYGMSSA-N
MW386.51 g/mol
LogP4.20
Rot. Bonds8

About 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 129208098) has the molecular formula C18H30N2O5S and a molecular weight of 386.51 g/mol. Its IUPAC name is 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID129208098
Molecular FormulaC18H30N2O5S
Molecular Weight386.51 g/mol
Exact Mass386.19
IUPAC Name2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCCO[C@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C18H30N2O5S/c1-8-24-14(15-19-12(10-26-15)16(21)22)9-13(11(2)3)20(7)17(23)25-18(4,5)6/h10-11,13-14H,8-9H2,1-7H3,(H,21,22)/t13-,14-/m1/s1
InChIKeyGDTAEMYUDJLLJG-ZIAGYGMSSA-N
XLogP4.20
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 147666122
ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate
CID 137407077
ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate
CID 137407060
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-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 142543118
methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 129195210
2-[(1R,3S)-1-acetyloxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 130374370
2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 157355167
methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
CID 122521843
2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 168969089
2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 167304132

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (CID 129208098) is 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is CCO[C@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GDTAEMYUDJLLJG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H30N2O5S/c1-8-24-14(15-19-12(10-26-15)16(21)22)9-13(11(2)3)20(7)17(23)25-18(4,5)6/h10-11,13-14H,8-9H2,1-7H3,(H,21,22)/t13-,14-/m1/s1.
What are the key properties of 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 386.51 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 129208098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).