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

C21H23N3O4 — CID 119201733

IUPAC2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)c1cc(C)n(-c2cc(C)on2)c1C)(C(=O)O)c1ccccc1
InChIInChI=1S/C21H23N3O4/c1-5-21(20(26)27,16-9-7-6-8-10-16)22-19(25)17-11-13(2)24(15(17)4)18-12-14(3)28-23-18/h6-12H,5H2,1-4H3,(H,22,25)(H,26,27)
InChIKeySFGDPKUVNIESMK-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.51
Rot. Bonds6

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

2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-phenylbutanoic acid (PubChem CID 119201733) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-phenylbutanoic acid
PubChem CID119201733
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)c1cc(C)n(-c2cc(C)on2)c1C)(C(=O)O)c1ccccc1
InChIInChI=1S/C21H23N3O4/c1-5-21(20(26)27,16-9-7-6-8-10-16)22-19(25)17-11-13(2)24(15(17)4)18-12-14(3)28-23-18/h6-12H,5H2,1-4H3,(H,22,25)(H,26,27)
InChIKeySFGDPKUVNIESMK-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dimethyl-N-(2-methylbutan-2-yl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 86930292
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-phenylmethoxypyrrole-3-carboxamide
CID 32580386
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide
CID 112811994
2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid
CID 119201998
3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119218690
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 7826685
N-[(2R)-2-(ethylamino)propyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride
CID 120650270
N-[[4-(ethylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 78876617
N-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 78876067
2-[3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 119230593
2-[3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]phenoxy]acetic acid
CID 75417918
2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid
CID 120702759

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]-2-phenylbutanoic acid?
The IUPAC name of 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-phenylbutanoic acid (CID 119201733) is 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-phenylbutanoic acid?
The canonical SMILES for 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-phenylbutanoic acid is CCC(NC(=O)c1cc(C)n(-c2cc(C)on2)c1C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-phenylbutanoic acid?
The InChIKey is SFGDPKUVNIESMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-5-21(20(26)27,16-9-7-6-8-10-16)22-19(25)17-11-13(2)24(15(17)4)18-12-14(3)28-23-18/h6-12H,5H2,1-4H3,(H,22,25)(H,26,27).
What are the key properties of 2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-phenylbutanoic acid?
2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-phenylbutanoic acid has a molecular weight of 381.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2-phenylbutanoic acid is sourced from PubChem (CID 119201733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).