4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid

C14H19NO8S — CID 174860351

IUPAC4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1N(COS(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO8S/c1-14(2,3)23-13(18)15(8-22-24(19)20)10-7-9(12(16)17)5-6-11(10)21-4/h5-7H,8H2,1-4H3,(H,16,17)(H,19,20)
InChIKeyDBBNCBRGUPYKEZ-UHFFFAOYSA-N
MW361.37 g/mol
LogP2.25
Rot. Bonds6

About 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid

4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid (PubChem CID 174860351) has the molecular formula C14H19NO8S and a molecular weight of 361.37 g/mol. Its IUPAC name is 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid
PubChem CID174860351
Molecular FormulaC14H19NO8S
Molecular Weight361.37 g/mol
Exact Mass361.08
IUPAC Name4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1N(COS(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO8S/c1-14(2,3)23-13(18)15(8-22-24(19)20)10-7-9(12(16)17)5-6-11(10)21-4/h5-7H,8H2,1-4H3,(H,16,17)(H,19,20)
InChIKeyDBBNCBRGUPYKEZ-UHFFFAOYSA-N
XLogP2.25
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid?
The IUPAC name of 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid (CID 174860351) is 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid is COc1ccc(C(=O)O)cc1N(COS(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid?
The InChIKey is DBBNCBRGUPYKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO8S/c1-14(2,3)23-13(18)15(8-22-24(19)20)10-7-9(12(16)17)5-6-11(10)21-4/h5-7H,8H2,1-4H3,(H,16,17)(H,19,20).
What are the key properties of 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid?
4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid has a molecular weight of 361.37 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid is sourced from PubChem (CID 174860351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).