4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid

C22H28N2O5 — CID 118737553

IUPAC4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1cc(C(=O)Nc2ccc(C(=O)O)cc2OCC(C)C)ccc1N
InChIInChI=1S/C22H28N2O5/c1-13(2)11-28-19-9-15(5-7-17(19)23)21(25)24-18-8-6-16(22(26)27)10-20(18)29-12-14(3)4/h5-10,13-14H,11-12,23H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyYGAGTKFPQHJBPC-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.29
Rot. Bonds9

About 4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid

4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid (PubChem CID 118737553) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid
PubChem CID118737553
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1cc(C(=O)Nc2ccc(C(=O)O)cc2OCC(C)C)ccc1N
InChIInChI=1S/C22H28N2O5/c1-13(2)11-28-19-9-15(5-7-17(19)23)21(25)24-18-8-6-16(22(26)27)10-20(18)29-12-14(3)4/h5-10,13-14H,11-12,23H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyYGAGTKFPQHJBPC-UHFFFAOYSA-N
XLogP4.29
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid?
The IUPAC name of 4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid (CID 118737553) is 4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid.
What is the SMILES notation for 4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid?
The canonical SMILES for 4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid is CC(C)COc1cc(C(=O)Nc2ccc(C(=O)O)cc2OCC(C)C)ccc1N.
What is the InChIKey of 4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid?
The InChIKey is YGAGTKFPQHJBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-13(2)11-28-19-9-15(5-7-17(19)23)21(25)24-18-8-6-16(22(26)27)10-20(18)29-12-14(3)4/h5-10,13-14H,11-12,23H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid?
4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid has a molecular weight of 400.48 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 118737553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).