3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid

C17H21N3O4 — CID 122077622

IUPAC3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1nc(-c2cccc(NC(=O)N(C)CC(C)C(=O)O)c2)oc1C
InChIInChI=1S/C17H21N3O4/c1-10(16(21)22)9-20(4)17(23)19-14-7-5-6-13(8-14)15-18-11(2)12(3)24-15/h5-8,10H,9H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyZCIDBCFZSDFLHW-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.14
Rot. Bonds5

About 3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122077622) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122077622
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1nc(-c2cccc(NC(=O)N(C)CC(C)C(=O)O)c2)oc1C
InChIInChI=1S/C17H21N3O4/c1-10(16(21)22)9-20(4)17(23)19-14-7-5-6-13(8-14)15-18-11(2)12(3)24-15/h5-8,10H,9H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyZCIDBCFZSDFLHW-UHFFFAOYSA-N
XLogP3.14
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

2-methyl-3-[methyl-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122086674
1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-propan-2-ylurea
CID 47386584
1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(2-methylpropyl)urea
CID 60577786
1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]urea
CID 95635616
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(methylamino)butanamide
CID 119742561
3-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95258982
3-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95258983
3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114257758
2-amino-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methylpentanamide;hydrochloride
CID 119742600
4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide
CID 55856132
4-bromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(dimethylsulfamoyl)benzamide
CID 55857285
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide
CID 55857671

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122077622) is 3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid is Cc1nc(-c2cccc(NC(=O)N(C)CC(C)C(=O)O)c2)oc1C.
What is the InChIKey of 3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ZCIDBCFZSDFLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10(16(21)22)9-20(4)17(23)19-14-7-5-6-13(8-14)15-18-11(2)12(3)24-15/h5-8,10H,9H2,1-4H3,(H,19,23)(H,21,22).
What are the key properties of 3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 331.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122077622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).