2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid

C28H29N3O4 — CID 58554141

IUPAC2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid
SMILESCOCc1cc(-c2cc(-c3ccc(C(C)NC(C)C(=O)O)nc3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C28H29N3O4/c1-17-7-5-6-8-23(17)24-11-9-20(13-22(24)16-34-4)27-14-26(31-35-27)21-10-12-25(29-15-21)18(2)30-19(3)28(32)33/h5-15,18-19,30H,16H2,1-4H3,(H,32,33)
InChIKeyVGTWITKXKWAZIP-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.65
Rot. Bonds9

About 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid

2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid (PubChem CID 58554141) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid.

Molecular Properties

Compound Name2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid
PubChem CID58554141
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid
SMILESCOCc1cc(-c2cc(-c3ccc(C(C)NC(C)C(=O)O)nc3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C28H29N3O4/c1-17-7-5-6-8-23(17)24-11-9-20(13-22(24)16-34-4)27-14-26(31-35-27)21-10-12-25(29-15-21)18(2)30-19(3)28(32)33/h5-15,18-19,30H,16H2,1-4H3,(H,32,33)
InChIKeyVGTWITKXKWAZIP-UHFFFAOYSA-N
XLogP5.65
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid?
The IUPAC name of 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid (CID 58554141) is 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid.
What is the SMILES notation for 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid?
The canonical SMILES for 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid is COCc1cc(-c2cc(-c3ccc(C(C)NC(C)C(=O)O)nc3)no2)ccc1-c1ccccc1C.
What is the InChIKey of 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid?
The InChIKey is VGTWITKXKWAZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-17-7-5-6-8-23(17)24-11-9-20(13-22(24)16-34-4)27-14-26(31-35-27)21-10-12-25(29-15-21)18(2)30-19(3)28(32)33/h5-15,18-19,30H,16H2,1-4H3,(H,32,33).
What are the key properties of 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid?
2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid has a molecular weight of 471.56 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid is sourced from PubChem (CID 58554141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).