2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid

C16H17ClN2O4 — CID 167935125

IUPAC2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)NCc1cc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H17ClN2O4/c1-9(2)14(16(21)22)15(20)18-8-12-7-13(19-23-12)10-3-5-11(17)6-4-10/h3-7,9,14H,8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyHBJMLKIVFVZACI-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.97
Rot. Bonds6

About 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid

2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid (PubChem CID 167935125) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid
PubChem CID167935125
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)NCc1cc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H17ClN2O4/c1-9(2)14(16(21)22)15(20)18-8-12-7-13(19-23-12)10-3-5-11(17)6-4-10/h3-7,9,14H,8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyHBJMLKIVFVZACI-UHFFFAOYSA-N
XLogP2.97
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-oxo-3-(propan-2-ylamino)hexanamide
CID 163952439
2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-methylamino]propanoic acid
CID 75384716
methyl 2-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]acetate
CID 131857629
2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-propylpropanamide
CID 134007751
2-[3-(4-propan-2-ylphenyl)-1,2-oxazol-5-yl]acetic acid
CID 82294611
(1S,3S,4S)-3-amino-N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxycyclopentane-1-carboxamide
CID 154815849
N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide
CID 166422279
2-(benzimidazol-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
CID 71939914
N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]acetamide
CID 112503051
(2S)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]propanoic acid
CID 104876274
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(propan-2-ylsulfamoyl)benzoate
CID 46803049
3-chloro-2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
CID 62726666

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid (CID 167935125) is 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)C(=O)NCc1cc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid?
The InChIKey is HBJMLKIVFVZACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-9(2)14(16(21)22)15(20)18-8-12-7-13(19-23-12)10-3-5-11(17)6-4-10/h3-7,9,14H,8H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid?
2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid has a molecular weight of 336.78 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid is sourced from PubChem (CID 167935125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).