3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid

C14H19N3O5S — CID 118294559

IUPAC3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(CCC2C(=O)NC2C(=O)O)s1
InChIInChI=1S/C14H19N3O5S/c1-14(2,3)22-13(21)17-12-15-6-7(23-12)4-5-8-9(11(19)20)16-10(8)18/h6,8-9H,4-5H2,1-3H3,(H,16,18)(H,19,20)(H,15,17,21)
InChIKeyAKCNPPOCMQWTLO-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.62
Rot. Bonds5

About 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid

3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118294559) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118294559
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(CCC2C(=O)NC2C(=O)O)s1
InChIInChI=1S/C14H19N3O5S/c1-14(2,3)22-13(21)17-12-15-6-7(23-12)4-5-8-9(11(19)20)16-10(8)18/h6,8-9H,4-5H2,1-3H3,(H,16,18)(H,19,20)(H,15,17,21)
InChIKeyAKCNPPOCMQWTLO-UHFFFAOYSA-N
XLogP1.62
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate
CID 131743372
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid
CID 22036048
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]acetate
CID 22349665
3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid
CID 86760124
tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide
CID 157072375
tert-butyl N-[5-[[(2R)-2-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamate
CID 174862620
tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate
CID 45117870
tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate
CID 118106608
tert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate
CID 86640519
benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate
CID 123433982
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate
CID 53419366
ethyl 2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]propanoate
CID 178130924

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid (CID 118294559) is 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid is CC(C)(C)OC(=O)Nc1ncc(CCC2C(=O)NC2C(=O)O)s1.
What is the InChIKey of 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is AKCNPPOCMQWTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-14(2,3)22-13(21)17-12-15-6-7(23-12)4-5-8-9(11(19)20)16-10(8)18/h6,8-9H,4-5H2,1-3H3,(H,16,18)(H,19,20)(H,15,17,21).
What are the key properties of 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid?
3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118294559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).