3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid

C14H20N2O6S — CID 86760124

IUPAC3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1cnc(NC(=O)OC(C)(C)C)s1)C(=O)O
InChIInChI=1S/C14H20N2O6S/c1-5-21-11(19)9(10(17)18)6-8-7-15-12(23-8)16-13(20)22-14(2,3)4/h7,9H,5-6H2,1-4H3,(H,17,18)(H,15,16,20)
InChIKeyCJINNNQWKODQRS-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.30
Rot. Bonds6

About 3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid

3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid (PubChem CID 86760124) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid
PubChem CID86760124
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Name3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1cnc(NC(=O)OC(C)(C)C)s1)C(=O)O
InChIInChI=1S/C14H20N2O6S/c1-5-21-11(19)9(10(17)18)6-8-7-15-12(23-8)16-13(20)22-14(2,3)4/h7,9H,5-6H2,1-4H3,(H,17,18)(H,15,16,20)
InChIKeyCJINNNQWKODQRS-UHFFFAOYSA-N
XLogP2.30
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid (CID 86760124) is 3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid is CCOC(=O)C(Cc1cnc(NC(=O)OC(C)(C)C)s1)C(=O)O.
What is the InChIKey of 3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid?
The InChIKey is CJINNNQWKODQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-5-21-11(19)9(10(17)18)6-8-7-15-12(23-8)16-13(20)22-14(2,3)4/h7,9H,5-6H2,1-4H3,(H,17,18)(H,15,16,20).
What are the key properties of 3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid?
3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid has a molecular weight of 344.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 86760124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).