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

C33H31N3O5 — CID 10721363

IUPAC3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-phenylacetyl)anilino]propanoic acid
SMILESCN(CCOc1ccc(CC(Nc2ccccc2C(=O)Cc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C33H31N3O5/c1-36(33-35-28-13-7-8-14-31(28)41-33)19-20-40-25-17-15-24(16-18-25)21-29(32(38)39)34-27-12-6-5-11-26(27)30(37)22-23-9-3-2-4-10-23/h2-18,29,34H,19-22H2,1H3,(H,38,39)
InChIKeyQCXQRVQRFRSCLV-UHFFFAOYSA-N
MW549.63 g/mol
LogP5.88
Rot. Bonds13

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

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-phenylacetyl)anilino]propanoic acid (PubChem CID 10721363) 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-(2-phenylacetyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-phenylacetyl)anilino]propanoic acid
PubChem CID10721363
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-(2-phenylacetyl)anilino]propanoic acid
SMILESCN(CCOc1ccc(CC(Nc2ccccc2C(=O)Cc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C33H31N3O5/c1-36(33-35-28-13-7-8-14-31(28)41-33)19-20-40-25-17-15-24(16-18-25)21-29(32(38)39)34-27-12-6-5-11-26(27)30(37)22-23-9-3-2-4-10-23/h2-18,29,34H,19-22H2,1H3,(H,38,39)
InChIKeyQCXQRVQRFRSCLV-UHFFFAOYSA-N
XLogP5.88
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(2-phenylacetyl)anilino]propanoic acid?
The IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-phenylacetyl)anilino]propanoic acid (CID 10721363) is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-phenylacetyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-phenylacetyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-phenylacetyl)anilino]propanoic acid is CN(CCOc1ccc(CC(Nc2ccccc2C(=O)Cc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1.
What is the InChIKey of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-phenylacetyl)anilino]propanoic acid?
The InChIKey is QCXQRVQRFRSCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O5/c1-36(33-35-28-13-7-8-14-31(28)41-33)19-20-40-25-17-15-24(16-18-25)21-29(32(38)39)34-27-12-6-5-11-26(27)30(37)22-23-9-3-2-4-10-23/h2-18,29,34H,19-22H2,1H3,(H,38,39).
What are the key properties of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-phenylacetyl)anilino]propanoic acid?
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-phenylacetyl)anilino]propanoic acid has a molecular weight of 549.63 g/mol, XLogP of 5.88, 13 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-(2-phenylacetyl)anilino]propanoic acid is sourced from PubChem (CID 10721363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).