(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoic acid

C22H22N2O4 — CID 70066273

IUPAC(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccno3)cc2)C(=O)O)c1
InChIInChI=1S/C22H22N2O4/c1-14-10-15(2)12-18(11-14)21(25)24(3)19(22(26)27)13-16-4-6-17(7-5-16)20-8-9-23-28-20/h4-12,19H,13H2,1-3H3,(H,26,27)/t19-/m1/s1
InChIKeyYFXHDAQUENNLCT-LJQANCHMSA-N
MW378.43 g/mol
LogP3.73
Rot. Bonds6

About (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoic acid

(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoic acid (PubChem CID 70066273) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoic acid
PubChem CID70066273
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccno3)cc2)C(=O)O)c1
InChIInChI=1S/C22H22N2O4/c1-14-10-15(2)12-18(11-14)21(25)24(3)19(22(26)27)13-16-4-6-17(7-5-16)20-8-9-23-28-20/h4-12,19H,13H2,1-3H3,(H,26,27)/t19-/m1/s1
InChIKeyYFXHDAQUENNLCT-LJQANCHMSA-N
XLogP3.73
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]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 (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoic acid?
The IUPAC name of (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoic acid (CID 70066273) is (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoic acid is Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccno3)cc2)C(=O)O)c1.
What is the InChIKey of (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoic acid?
The InChIKey is YFXHDAQUENNLCT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-10-15(2)12-18(11-14)21(25)24(3)19(22(26)27)13-16-4-6-17(7-5-16)20-8-9-23-28-20/h4-12,19H,13H2,1-3H3,(H,26,27)/t19-/m1/s1.
What are the key properties of (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoic acid?
(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 70066273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).