3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid

C33H31N3O6 — CID 10530998

IUPAC3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid
SMILESCOc1ccccc1C(=O)c1ccccc1NC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
InChIInChI=1S/C33H31N3O6/c1-36(33-35-27-12-6-8-14-30(27)42-33)19-20-41-23-17-15-22(16-18-23)21-28(32(38)39)34-26-11-5-3-9-24(26)31(37)25-10-4-7-13-29(25)40-2/h3-18,28,34H,19-21H2,1-2H3,(H,38,39)
InChIKeyIKODPYRAGXSFPD-UHFFFAOYSA-N
MW565.63 g/mol
LogP5.69
Rot. Bonds13

About 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid (PubChem CID 10530998) has the molecular formula C33H31N3O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid
PubChem CID10530998
Molecular FormulaC33H31N3O6
Molecular Weight565.63 g/mol
Exact Mass565.22
IUPAC Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid
SMILESCOc1ccccc1C(=O)c1ccccc1NC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
InChIInChI=1S/C33H31N3O6/c1-36(33-35-27-12-6-8-14-30(27)42-33)19-20-41-23-17-15-22(16-18-23)21-28(32(38)39)34-26-11-5-3-9-24(26)31(37)25-10-4-7-13-29(25)40-2/h3-18,28,34H,19-21H2,1-2H3,(H,38,39)
InChIKeyIKODPYRAGXSFPD-UHFFFAOYSA-N
XLogP5.69
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

CID 170364
CID 170364
CID 9843045
CID 9843045
CID 10531248
CID 10531248
CID 10674474
CID 10674474
CID 10769067
CID 10769067
CID 44383735
CID 44383735
CID 10186986
CID 10186986
CID 10554759
CID 10554759
CID 10650300
CID 10650300
CID 10674573
CID 10674573
CID 10721362
CID 10721362
CID 10745039
CID 10745039

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid?
The IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid (CID 10530998) is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid is COc1ccccc1C(=O)c1ccccc1NC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid?
The InChIKey is IKODPYRAGXSFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6/c1-36(33-35-27-12-6-8-14-30(27)42-33)19-20-41-23-17-15-22(16-18-23)21-28(32(38)39)34-26-11-5-3-9-24(26)31(37)25-10-4-7-13-29(25)40-2/h3-18,28,34H,19-21H2,1-2H3,(H,38,39).
What are the key properties of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid?
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid has a molecular weight of 565.63 g/mol, XLogP of 5.69, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid is sourced from PubChem (CID 10530998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).