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

C18H25N3O7S — CID 118294570

IUPAC(2R,3R)-3-[[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(C[C@H]2C(=O)N[C@H]2C(=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)/t10-,11-/m1/s1
InChIKeySXZPKMSTRWYRSY-GHMZBOCLSA-N
MW427.48 g/mol
LogP2.56
Rot. Bonds4

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

(2R,3R)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118294570) has the molecular formula C18H25N3O7S and a molecular weight of 427.48 g/mol. Its IUPAC name is (2R,3R)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118294570
Molecular FormulaC18H25N3O7S
Molecular Weight427.48 g/mol
Exact Mass427.14
IUPAC Name(2R,3R)-3-[[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(C[C@H]2C(=O)N[C@H]2C(=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)/t10-,11-/m1/s1
InChIKeySXZPKMSTRWYRSY-GHMZBOCLSA-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 (2R,3R)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid (CID 118294570) is (2R,3R)-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 (2R,3R)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2R,3R)-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(C[C@H]2C(=O)N[C@H]2C(=O)O)s1.
What is the InChIKey of (2R,3R)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is SXZPKMSTRWYRSY-GHMZBOCLSA-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)/t10-,11-/m1/s1.
What are the key properties of (2R,3R)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid?
(2R,3R)-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 (2R,3R)-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 118294570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).