2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid

C17H20N2O4 — CID 120699128

IUPAC2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid
SMILESCCC(NC(=O)Cc1ccccc1C(=O)O)c1c(C)noc1C
InChIInChI=1S/C17H20N2O4/c1-4-14(16-10(2)19-23-11(16)3)18-15(20)9-12-7-5-6-8-13(12)17(21)22/h5-8,14H,4,9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyDMURDSZMQQCNKD-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.80
Rot. Bonds6

About 2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid

2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid (PubChem CID 120699128) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid
PubChem CID120699128
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid
SMILESCCC(NC(=O)Cc1ccccc1C(=O)O)c1c(C)noc1C
InChIInChI=1S/C17H20N2O4/c1-4-14(16-10(2)19-23-11(16)3)18-15(20)9-12-7-5-6-8-13(12)17(21)22/h5-8,14H,4,9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyDMURDSZMQQCNKD-UHFFFAOYSA-N
XLogP2.80
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-oxopropyl]benzoic acid
CID 120552321
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(2-hydroxyphenyl)acetamide
CID 78961689
2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]benzoic acid
CID 104601623
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid
CID 82178409
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-phenylbutyl)acetamide
CID 43027703
2-[(1S)-1-[[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]amino]propyl]phenol
CID 99703169
2-[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]propyl]phenol
CID 102561803
N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-6-hydroxy-1,3-benzodioxole-5-carboxamide
CID 99626562
N'-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]benzohydrazide
CID 95977615
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(trifluoromethyl)pyridine-4-carboxamide
CID 122158392
3-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]methyl]-N,N-dimethylbenzamide
CID 75521406
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid
CID 94805166

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid (CID 120699128) is 2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid is CCC(NC(=O)Cc1ccccc1C(=O)O)c1c(C)noc1C.
What is the InChIKey of 2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid?
The InChIKey is DMURDSZMQQCNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-14(16-10(2)19-23-11(16)3)18-15(20)9-12-7-5-6-8-13(12)17(21)22/h5-8,14H,4,9H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid?
2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 120699128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).