2-[5-(tert-butylcarbamoyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid

C20H26N2O6 — CID 4892884

IUPAC2-[5-(tert-butylcarbamoyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid
SMILESC=CCOc1ccc(C2=NOC(CC(=O)O)(C(=O)NC(C)(C)C)C2)cc1OC
InChIInChI=1S/C20H26N2O6/c1-6-9-27-15-8-7-13(10-16(15)26-5)14-11-20(28-22-14,12-17(23)24)18(25)21-19(2,3)4/h6-8,10H,1,9,11-12H2,2-5H3,(H,21,25)(H,23,24)
InChIKeyJTAUBFGYUMLFDS-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.51
Rot. Bonds8

About 2-[5-(tert-butylcarbamoyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid

2-[5-(tert-butylcarbamoyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid (PubChem CID 4892884) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[5-(tert-butylcarbamoyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(tert-butylcarbamoyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid
PubChem CID4892884
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name2-[5-(tert-butylcarbamoyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid
SMILESC=CCOc1ccc(C2=NOC(CC(=O)O)(C(=O)NC(C)(C)C)C2)cc1OC
InChIInChI=1S/C20H26N2O6/c1-6-9-27-15-8-7-13(10-16(15)26-5)14-11-20(28-22-14,12-17(23)24)18(25)21-19(2,3)4/h6-8,10H,1,9,11-12H2,2-5H3,(H,21,25)(H,23,24)
InChIKeyJTAUBFGYUMLFDS-UHFFFAOYSA-N
XLogP2.51
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)-5-(pyridin-2-ylcarbamoyl)-4H-1,2-oxazol-5-yl]acetic acid
CID 4895396
3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate
CID 25012597
4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-4-methylpentanoic acid
CID 119203920
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methoxy-4-prop-2-enoxybenzamide
CID 24546507
3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249472
3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole
CID 46158001
3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871654
2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methoxy]-3-methoxyphenyl]acetic acid
CID 3534941
2-methoxy-4-[2-[4-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]-1-prop-2-enoxybenzene
CID 54438729
3-(3,4-dimethoxyphenyl)-5-ethyl-5-methanidyl-4H-1,2-oxazole;tungsten(2+)
CID 59649933
3-methoxy-N-(4-methylphenyl)-4-prop-2-enoxybenzamide
CID 27284512
2-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(piperidine-1-carbonyl)-4H-1,2-oxazol-5-yl]-1-piperidin-1-ylethanone
CID 68687679

Frequently Asked Questions

What is the IUPAC name of 2-[5-(tert-butylcarbamoyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[5-(tert-butylcarbamoyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid (CID 4892884) is 2-[5-(tert-butylcarbamoyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[5-(tert-butylcarbamoyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[5-(tert-butylcarbamoyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid is C=CCOc1ccc(C2=NOC(CC(=O)O)(C(=O)NC(C)(C)C)C2)cc1OC.
What is the InChIKey of 2-[5-(tert-butylcarbamoyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid?
The InChIKey is JTAUBFGYUMLFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-6-9-27-15-8-7-13(10-16(15)26-5)14-11-20(28-22-14,12-17(23)24)18(25)21-19(2,3)4/h6-8,10H,1,9,11-12H2,2-5H3,(H,21,25)(H,23,24).
What are the key properties of 2-[5-(tert-butylcarbamoyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid?
2-[5-(tert-butylcarbamoyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid has a molecular weight of 390.44 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(tert-butylcarbamoyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 4892884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).