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

C19H30N2O6S — CID 122521404

IUPACmethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)OC(C)=O)n1
InChIInChI=1S/C19H30N2O6S/c1-11(2)14(21(7)18(24)27-19(4,5)6)9-15(26-12(3)22)16-20-13(10-28-16)17(23)25-8/h10-11,14-15H,9H2,1-8H3/t14-,15-/m1/s1
InChIKeyZIONOVSTKNWYPJ-HUUCEWRRSA-N
MW414.52 g/mol
LogP3.82
Rot. Bonds7

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

methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 122521404) has the molecular formula C19H30N2O6S and a molecular weight of 414.52 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate
PubChem CID122521404
Molecular FormulaC19H30N2O6S
Molecular Weight414.52 g/mol
Exact Mass414.18
IUPAC Namemethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)OC(C)=O)n1
InChIInChI=1S/C19H30N2O6S/c1-11(2)14(21(7)18(24)27-19(4,5)6)9-15(26-12(3)22)16-20-13(10-28-16)17(23)25-8/h10-11,14-15H,9H2,1-8H3/t14-,15-/m1/s1
InChIKeyZIONOVSTKNWYPJ-HUUCEWRRSA-N
XLogP3.82
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate (CID 122521404) is methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)OC(C)=O)n1.
What is the InChIKey of methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZIONOVSTKNWYPJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H30N2O6S/c1-11(2)14(21(7)18(24)27-19(4,5)6)9-15(26-12(3)22)16-20-13(10-28-16)17(23)25-8/h10-11,14-15H,9H2,1-8H3/t14-,15-/m1/s1.
What are the key properties of methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 414.52 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122521404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).