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

C33H31N3O5 — CID 10792741

IUPAC3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid
SMILESCc1ccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)cc1
InChIInChI=1S/C33H31N3O5/c1-22-11-15-24(16-12-22)31(37)26-7-3-4-8-27(26)34-29(32(38)39)21-23-13-17-25(18-14-23)40-20-19-36(2)33-35-28-9-5-6-10-30(28)41-33/h3-18,29,34H,19-21H2,1-2H3,(H,38,39)
InChIKeySCZIYDLQAOTRFX-UHFFFAOYSA-N
MW549.63 g/mol
LogP5.99
Rot. Bonds12

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

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid (PubChem CID 10792741) has the molecular formula C33H31N3O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid
PubChem CID10792741
Molecular FormulaC33H31N3O5
Molecular Weight549.63 g/mol
Exact Mass549.23
IUPAC Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid
SMILESCc1ccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)cc1
InChIInChI=1S/C33H31N3O5/c1-22-11-15-24(16-12-22)31(37)26-7-3-4-8-27(26)34-29(32(38)39)21-23-13-17-25(18-14-23)40-20-19-36(2)33-35-28-9-5-6-10-30(28)41-33/h3-18,29,34H,19-21H2,1-2H3,(H,38,39)
InChIKeySCZIYDLQAOTRFX-UHFFFAOYSA-N
XLogP5.99
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid?
The IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid (CID 10792741) is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid is Cc1ccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid?
The InChIKey is SCZIYDLQAOTRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O5/c1-22-11-15-24(16-12-22)31(37)26-7-3-4-8-27(26)34-29(32(38)39)21-23-13-17-25(18-14-23)40-20-19-36(2)33-35-28-9-5-6-10-30(28)41-33/h3-18,29,34H,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-(4-methylbenzoyl)anilino]propanoic acid?
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid has a molecular weight of 549.63 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-methylbenzoyl)anilino]propanoic acid is sourced from PubChem (CID 10792741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).