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

C18H22N2O4 — CID 120552321

IUPAC2-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-oxopropyl]benzoic acid
SMILESCc1noc(C)c1C(C)CNC(=O)CCc1ccccc1C(=O)O
InChIInChI=1S/C18H22N2O4/c1-11(17-12(2)20-24-13(17)3)10-19-16(21)9-8-14-6-4-5-7-15(14)18(22)23/h4-7,11H,8-10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyITSXXBXFWHUZPG-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.84
Rot. Bonds7

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

2-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-oxopropyl]benzoic acid (PubChem CID 120552321) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-oxopropyl]benzoic acid
PubChem CID120552321
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-oxopropyl]benzoic acid
SMILESCc1noc(C)c1C(C)CNC(=O)CCc1ccccc1C(=O)O
InChIInChI=1S/C18H22N2O4/c1-11(17-12(2)20-24-13(17)3)10-19-16(21)9-8-14-6-4-5-7-15(14)18(22)23/h4-7,11H,8-10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyITSXXBXFWHUZPG-UHFFFAOYSA-N
XLogP2.84
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid
CID 120699128
N-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(S)-ethylsulfinyl]benzamide
CID 97240474
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 146121769
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-(oxan-4-yloxymethyl)benzamide
CID 126768778
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid
CID 122007597
2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 120550517
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid
CID 82178409
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 75387651
2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid
CID 120550293
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(2-hydroxyphenyl)acetamide
CID 78961689
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549232
3-(2-fluorophenyl)-N-[(2S)-2-phenylpropyl]propanamide
CID 94107192

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-oxopropyl]benzoic acid (CID 120552321) is 2-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-oxopropyl]benzoic acid is Cc1noc(C)c1C(C)CNC(=O)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-oxopropyl]benzoic acid?
The InChIKey is ITSXXBXFWHUZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-11(17-12(2)20-24-13(17)3)10-19-16(21)9-8-14-6-4-5-7-15(14)18(22)23/h4-7,11H,8-10H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 2-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-oxopropyl]benzoic acid?
2-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-oxopropyl]benzoic acid has a molecular weight of 330.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120552321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).