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

C18H22N2O4 — CID 119185478

IUPAC4-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-3-oxopropyl]benzoic acid
SMILESCC(C)(C)c1cnc(CNC(=O)CCc2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C18H22N2O4/c1-18(2,3)14-10-20-16(24-14)11-19-15(21)9-6-12-4-7-13(8-5-12)17(22)23/h4-5,7-8,10H,6,9,11H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyULNGDNRKPNNVHV-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.92
Rot. Bonds6

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

4-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-3-oxopropyl]benzoic acid (PubChem CID 119185478) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-3-oxopropyl]benzoic acid
PubChem CID119185478
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-3-oxopropyl]benzoic acid
SMILESCC(C)(C)c1cnc(CNC(=O)CCc2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C18H22N2O4/c1-18(2,3)14-10-20-16(24-14)11-19-15(21)9-6-12-4-7-13(8-5-12)17(22)23/h4-5,7-8,10H,6,9,11H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyULNGDNRKPNNVHV-UHFFFAOYSA-N
XLogP2.92
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-(4-methylphenyl)propanamide
CID 110660397
3-(4-aminophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]propanamide
CID 106368624
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
4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid
CID 75469101
4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119181228
4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119180358
4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119182646
2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111593330
3-(5-tert-butyl-1,3-oxazol-2-yl)-N-[(E)-3-phenylprop-2-enyl]propanamide
CID 99839399
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]acetic acid
CID 43465803
4-[(5-tert-butyl-1,3-oxazol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673692

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-3-oxopropyl]benzoic acid (CID 119185478) is 4-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-3-oxopropyl]benzoic acid is CC(C)(C)c1cnc(CNC(=O)CCc2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-3-oxopropyl]benzoic acid?
The InChIKey is ULNGDNRKPNNVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2,3)14-10-20-16(24-14)11-19-15(21)9-6-12-4-7-13(8-5-12)17(22)23/h4-5,7-8,10H,6,9,11H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 4-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-3-oxopropyl]benzoic acid?
4-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-3-oxopropyl]benzoic acid has a molecular weight of 330.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119185478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).