2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid

C16H21N3O5 — CID 120702759

IUPAC2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1cc(C)n(-c2cc(C)on2)c1C)C(=O)O
InChIInChI=1S/C16H21N3O5/c1-9-7-12(11(3)19(9)14-8-10(2)24-18-14)15(20)17-13(16(21)22)5-6-23-4/h7-8,13H,5-6H2,1-4H3,(H,17,20)(H,21,22)
InChIKeyYCZFNQZRBIYHRI-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.61
Rot. Bonds7

About 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid

2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid (PubChem CID 120702759) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid
PubChem CID120702759
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1cc(C)n(-c2cc(C)on2)c1C)C(=O)O
InChIInChI=1S/C16H21N3O5/c1-9-7-12(11(3)19(9)14-8-10(2)24-18-14)15(20)17-13(16(21)22)5-6-23-4/h7-8,13H,5-6H2,1-4H3,(H,17,20)(H,21,22)
InChIKeyYCZFNQZRBIYHRI-UHFFFAOYSA-N
XLogP1.61
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid (CID 120702759) is 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)c1cc(C)n(-c2cc(C)on2)c1C)C(=O)O.
What is the InChIKey of 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid?
The InChIKey is YCZFNQZRBIYHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-9-7-12(11(3)19(9)14-8-10(2)24-18-14)15(20)17-13(16(21)22)5-6-23-4/h7-8,13H,5-6H2,1-4H3,(H,17,20)(H,21,22).
What are the key properties of 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid?
2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid has a molecular weight of 335.36 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 120702759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).