3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid

C21H23N3O4 — CID 119218690

IUPAC3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCc1cc(-n2c(C)cc(C(=O)NC(c3ccccc3)C(C)C(=O)O)c2C)no1
InChIInChI=1S/C21H23N3O4/c1-12-10-17(15(4)24(12)18-11-13(2)28-23-18)20(25)22-19(14(3)21(26)27)16-8-6-5-7-9-16/h5-11,14,19H,1-4H3,(H,22,25)(H,26,27)
InChIKeySWBXOLDIHMVSPC-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.58
Rot. Bonds6

About 3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid

3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 119218690) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
PubChem CID119218690
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCc1cc(-n2c(C)cc(C(=O)NC(c3ccccc3)C(C)C(=O)O)c2C)no1
InChIInChI=1S/C21H23N3O4/c1-12-10-17(15(4)24(12)18-11-13(2)28-23-18)20(25)22-19(14(3)21(26)27)16-8-6-5-7-9-16/h5-11,14,19H,1-4H3,(H,22,25)(H,26,27)
InChIKeySWBXOLDIHMVSPC-UHFFFAOYSA-N
XLogP3.58
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid (CID 119218690) is 3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid is Cc1cc(-n2c(C)cc(C(=O)NC(c3ccccc3)C(C)C(=O)O)c2C)no1.
What is the InChIKey of 3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is SWBXOLDIHMVSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-12-10-17(15(4)24(12)18-11-13(2)28-23-18)20(25)22-19(14(3)21(26)27)16-8-6-5-7-9-16/h5-11,14,19H,1-4H3,(H,22,25)(H,26,27).
What are the key properties of 3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid?
3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 381.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 119218690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).