4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid

C16H18N2O4 — CID 75469101

IUPAC4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid
SMILESCCc1cc(CNC(=O)CCc2ccc(C(=O)O)cc2)on1
InChIInChI=1S/C16H18N2O4/c1-2-13-9-14(22-18-13)10-17-15(19)8-5-11-3-6-12(7-4-11)16(20)21/h3-4,6-7,9H,2,5,8,10H2,1H3,(H,17,19)(H,20,21)
InChIKeyLOUOFTCOWMAROA-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.18
Rot. Bonds7

About 4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid

4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid (PubChem CID 75469101) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid
PubChem CID75469101
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid
SMILESCCc1cc(CNC(=O)CCc2ccc(C(=O)O)cc2)on1
InChIInChI=1S/C16H18N2O4/c1-2-13-9-14(22-18-13)10-17-15(19)8-5-11-3-6-12(7-4-11)16(20)21/h3-4,6-7,9H,2,5,8,10H2,1H3,(H,17,19)(H,20,21)
InChIKeyLOUOFTCOWMAROA-UHFFFAOYSA-N
XLogP2.18
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119181228
4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119182646
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
4-[3-[(2-methyl-1,3-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid
CID 146143246
5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid
CID 119246024
4-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119185478
4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119180358
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid
CID 119168608
3-(4-fluorophenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]propanamide
CID 47729327
N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide
CID 138004783
4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid
CID 119184166

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid (CID 75469101) is 4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid is CCc1cc(CNC(=O)CCc2ccc(C(=O)O)cc2)on1.
What is the InChIKey of 4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid?
The InChIKey is LOUOFTCOWMAROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-13-9-14(22-18-13)10-17-15(19)8-5-11-3-6-12(7-4-11)16(20)21/h3-4,6-7,9H,2,5,8,10H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid?
4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 75469101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).