[3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium

C23H26N3O8+ — CID 58712217

IUPAC[3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
SMILESCOc1ccc(-c2conc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])CC(=O)O
InChIInChI=1S/C23H25N3O8/c1-30-17-6-5-12(7-16(17)25-23(29)15(24)10-20(27)28)14-11-34-26-21(14)13-8-18(31-2)22(33-4)19(9-13)32-3/h5-9,11,15H,10,24H2,1-4H3,(H,25,29)(H,27,28)/p+1
InChIKeyFOXLOUFYVQCOAT-UHFFFAOYSA-O
MW472.47 g/mol
LogP2.07
Rot. Bonds10

About [3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium

[3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium (PubChem CID 58712217) has the molecular formula C23H26N3O8+ and a molecular weight of 472.47 g/mol. Its IUPAC name is [3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
PubChem CID58712217
Molecular FormulaC23H26N3O8+
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name[3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
SMILESCOc1ccc(-c2conc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])CC(=O)O
InChIInChI=1S/C23H25N3O8/c1-30-17-6-5-12(7-16(17)25-23(29)15(24)10-20(27)28)14-11-34-26-21(14)13-8-18(31-2)22(33-4)19(9-13)32-3/h5-9,11,15H,10,24H2,1-4H3,(H,25,29)(H,27,28)/p+1
InChIKeyFOXLOUFYVQCOAT-UHFFFAOYSA-O
XLogP2.07
TPSA156.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride
CID 87207885
2-amino-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-2-phenylacetamide
CID 58712186
[1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyanilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium chloride
CID 123620706
[1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyanilino]-3-methyl-1-oxopentan-2-yl]azanium
CID 58178347
1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride
CID 173126193
6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide
CID 149058195
2-amino-N-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]propanamide;hydrochloride
CID 123477282
3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 58712190
[3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
CID 58066530
2-amino-3-(1H-indol-2-yl)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]propanamide;hydrochloride
CID 11996890
[(2R)-4-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-1-oxobutan-2-yl]azanium chloride
CID 158821119
[5-amino-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-1,5-dioxopentan-2-yl]azanium
CID 59430131

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium?
The IUPAC name of [3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium (CID 58712217) is [3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium is COc1ccc(-c2conc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])CC(=O)O.
What is the InChIKey of [3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium?
The InChIKey is FOXLOUFYVQCOAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O8/c1-30-17-6-5-12(7-16(17)25-23(29)15(24)10-20(27)28)14-11-34-26-21(14)13-8-18(31-2)22(33-4)19(9-13)32-3/h5-9,11,15H,10,24H2,1-4H3,(H,25,29)(H,27,28)/p+1.
What are the key properties of [3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium?
[3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium has a molecular weight of 472.47 g/mol, XLogP of 2.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 58712217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).