4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid

C16H20N2O5 — CID 135973081

IUPAC4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIInChI=1S/C16H20N2O5/c1-18(8-2-3-16(21)22)15(20)10-13-9-14(17-23-13)11-4-6-12(19)7-5-11/h4-7,13,19H,2-3,8-10H2,1H3,(H,21,22)
InChIKeyGXIWPVVVPREWID-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.60
Rot. Bonds7

About 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid

4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid (PubChem CID 135973081) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid
PubChem CID135973081
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIInChI=1S/C16H20N2O5/c1-18(8-2-3-16(21)22)15(20)10-13-9-14(17-23-13)11-4-6-12(19)7-5-11/h4-7,13,19H,2-3,8-10H2,1H3,(H,21,22)
InChIKeyGXIWPVVVPREWID-UHFFFAOYSA-N
XLogP1.60
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid (CID 135973081) is 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CC1CC(c2ccc(O)cc2)=NO1.
What is the InChIKey of 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid?
The InChIKey is GXIWPVVVPREWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-18(8-2-3-16(21)22)15(20)10-13-9-14(17-23-13)11-4-6-12(19)7-5-11/h4-7,13,19H,2-3,8-10H2,1H3,(H,21,22).
What are the key properties of 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid?
4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid has a molecular weight of 320.34 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid is sourced from PubChem (CID 135973081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).