3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid

C18H25N3O7S — CID 118294567

IUPAC3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(CC2C(=O)NC2C(=O)O)s1
InChIInChI=1S/C18H25N3O7S/c1-17(2,3)27-15(25)21(16(26)28-18(4,5)6)14-19-8-9(29-14)7-10-11(13(23)24)20-12(10)22/h8,10-11H,7H2,1-6H3,(H,20,22)(H,23,24)
InChIKeySXZPKMSTRWYRSY-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.56
Rot. Bonds4

About 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid

3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118294567) has the molecular formula C18H25N3O7S and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118294567
Molecular FormulaC18H25N3O7S
Molecular Weight427.48 g/mol
Exact Mass427.14
IUPAC Name3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(CC2C(=O)NC2C(=O)O)s1
InChIInChI=1S/C18H25N3O7S/c1-17(2,3)27-15(25)21(16(26)28-18(4,5)6)14-19-8-9(29-14)7-10-11(13(23)24)20-12(10)22/h8,10-11H,7H2,1-6H3,(H,20,22)(H,23,24)
InChIKeySXZPKMSTRWYRSY-UHFFFAOYSA-N
XLogP2.56
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid (CID 118294567) is 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(CC2C(=O)NC2C(=O)O)s1.
What is the InChIKey of 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is SXZPKMSTRWYRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O7S/c1-17(2,3)27-15(25)21(16(26)28-18(4,5)6)14-19-8-9(29-14)7-10-11(13(23)24)20-12(10)22/h8,10-11H,7H2,1-6H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid?
3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 427.48 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118294567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).