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

C18H28N2O6S — CID 59197568

IUPAC2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C18H28N2O6S/c1-10(2)13(20(7)17(24)26-18(4,5)6)8-14(25-11(3)21)15-19-12(9-27-15)16(22)23/h9-10,13-14H,8H2,1-7H3,(H,22,23)/t13-,14-/m1/s1
InChIKeyZDUQJTVUWQHXBF-ZIAGYGMSSA-N
MW400.50 g/mol
LogP3.73
Rot. Bonds7

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

2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59197568) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID59197568
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C18H28N2O6S/c1-10(2)13(20(7)17(24)26-18(4,5)6)8-14(25-11(3)21)15-19-12(9-27-15)16(22)23/h9-10,13-14H,8H2,1-7H3,(H,22,23)/t13-,14-/m1/s1
InChIKeyZDUQJTVUWQHXBF-ZIAGYGMSSA-N
XLogP3.73
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-acetyloxy-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-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (CID 59197568) is 2-[(1R,3R)-1-acetyloxy-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-acetyloxy-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-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is CC(=O)O[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-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZDUQJTVUWQHXBF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-10(2)13(20(7)17(24)26-18(4,5)6)8-14(25-11(3)21)15-19-12(9-27-15)16(22)23/h9-10,13-14H,8H2,1-7H3,(H,22,23)/t13-,14-/m1/s1.
What are the key properties of 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 400.50 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59197568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).