[(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate

C18H28N2O5S — CID 164669806

IUPAC[(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(C=O)cs1
InChIInChI=1S/C18H28N2O5S/c1-11(2)14(20(7)17(23)25-18(4,5)6)8-15(24-12(3)22)16-19-13(9-21)10-26-16/h9-11,14-15H,8H2,1-7H3/t14-,15-/m1/s1
InChIKeyKENXVQWPQDQSAZ-HUUCEWRRSA-N
MW384.50 g/mol
LogP3.84
Rot. Bonds7

About [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate

[(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate (PubChem CID 164669806) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate
PubChem CID164669806
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name[(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(C=O)cs1
InChIInChI=1S/C18H28N2O5S/c1-11(2)14(20(7)17(23)25-18(4,5)6)8-15(24-12(3)22)16-19-13(9-21)10-26-16/h9-11,14-15H,8H2,1-7H3/t14-,15-/m1/s1
InChIKeyKENXVQWPQDQSAZ-HUUCEWRRSA-N
XLogP3.84
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate?
The IUPAC name of [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate (CID 164669806) is [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate.
What is the SMILES notation for [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate?
The canonical SMILES for [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate is CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(C=O)cs1.
What is the InChIKey of [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate?
The InChIKey is KENXVQWPQDQSAZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-11(2)14(20(7)17(23)25-18(4,5)6)8-15(24-12(3)22)16-19-13(9-21)10-26-16/h9-11,14-15H,8H2,1-7H3/t14-,15-/m1/s1.
What are the key properties of [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate?
[(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate has a molecular weight of 384.50 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate is sourced from PubChem (CID 164669806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).