5-[(2-methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid

C13H16N2O7S — CID 70116302

IUPAC5-[(2-methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid
SMILESCC(C)COC(=O)NCc1cc(C(=O)O)c(NC(=O)C(=O)O)s1
InChIInChI=1S/C13H16N2O7S/c1-6(2)5-22-13(21)14-4-7-3-8(11(17)18)10(23-7)15-9(16)12(19)20/h3,6H,4-5H2,1-2H3,(H,14,21)(H,15,16)(H,17,18)(H,19,20)
InChIKeyKZXNZPVFGQXCBK-UHFFFAOYSA-N
MW344.35 g/mol
LogP1.35
Rot. Bonds6

About 5-[(2-methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid

5-[(2-methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid (PubChem CID 70116302) has the molecular formula C13H16N2O7S and a molecular weight of 344.35 g/mol. Its IUPAC name is 5-[(2-methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid
PubChem CID70116302
Molecular FormulaC13H16N2O7S
Molecular Weight344.35 g/mol
Exact Mass344.07
IUPAC Name5-[(2-methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid
SMILESCC(C)COC(=O)NCc1cc(C(=O)O)c(NC(=O)C(=O)O)s1
InChIInChI=1S/C13H16N2O7S/c1-6(2)5-22-13(21)14-4-7-3-8(11(17)18)10(23-7)15-9(16)12(19)20/h3,6H,4-5H2,1-2H3,(H,14,21)(H,15,16)(H,17,18)(H,19,20)
InChIKeyKZXNZPVFGQXCBK-UHFFFAOYSA-N
XLogP1.35
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid?
The IUPAC name of 5-[(2-methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid (CID 70116302) is 5-[(2-methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid is CC(C)COC(=O)NCc1cc(C(=O)O)c(NC(=O)C(=O)O)s1.
What is the InChIKey of 5-[(2-methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid?
The InChIKey is KZXNZPVFGQXCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7S/c1-6(2)5-22-13(21)14-4-7-3-8(11(17)18)10(23-7)15-9(16)12(19)20/h3,6H,4-5H2,1-2H3,(H,14,21)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 5-[(2-methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid?
5-[(2-methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid has a molecular weight of 344.35 g/mol, XLogP of 1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 70116302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).