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

C18H30N2O5S — CID 59197602

IUPAC[(1R,3R)-1-[4-(hydroxymethyl)-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(CO)cs1
InChIInChI=1S/C18H30N2O5S/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/h10-11,14-15,21H,8-9H2,1-7H3/t14-,15-/m1/s1
InChIKeyRRQSXNOFEPHIDF-HUUCEWRRSA-N
MW386.51 g/mol
LogP3.52
Rot. Bonds7

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

[(1R,3R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate (PubChem CID 59197602) has the molecular formula C18H30N2O5S and a molecular weight of 386.51 g/mol. Its IUPAC name is [(1R,3R)-1-[4-(hydroxymethyl)-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-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate
PubChem CID59197602
Molecular FormulaC18H30N2O5S
Molecular Weight386.51 g/mol
Exact Mass386.19
IUPAC Name[(1R,3R)-1-[4-(hydroxymethyl)-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(CO)cs1
InChIInChI=1S/C18H30N2O5S/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/h10-11,14-15,21H,8-9H2,1-7H3/t14-,15-/m1/s1
InChIKeyRRQSXNOFEPHIDF-HUUCEWRRSA-N
XLogP3.52
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 15605748
CID 15605748
CID 16664744
CID 16664744
CID 59197568
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CID 71570820
CID 71570820
CID 89936680
CID 89936680
CID 122521404
CID 122521404
CID 122521788
CID 122521788
CID 123709397
CID 123709397
CID 7164573
CID 7164573
CID 166909604
CID 166909604
CID 164669806
CID 164669806
CID 16664745
CID 16664745

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[4-(hydroxymethyl)-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-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate (CID 59197602) is [(1R,3R)-1-[4-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)cs1.
What is the InChIKey of [(1R,3R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate?
The InChIKey is RRQSXNOFEPHIDF-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H30N2O5S/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/h10-11,14-15,21H,8-9H2,1-7H3/t14-,15-/m1/s1.
What are the key properties of [(1R,3R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate?
[(1R,3R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate has a molecular weight of 386.51 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate is sourced from PubChem (CID 59197602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).