2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate

C23H27N3O6 — CID 173184918

IUPAC2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate
SMILESCC(C)COC(=O)COc1ccc(C(=O)CN2C=C3C=CC(C(N)=NO)C(=O)C3C2)cc1
InChIInChI=1S/C23H27N3O6/c1-14(2)12-32-21(28)13-31-17-6-3-15(4-7-17)20(27)11-26-9-16-5-8-18(23(24)25-30)22(29)19(16)10-26/h3-9,14,18-19,30H,10-13H2,1-2H3,(H2,24,25)
InChIKeyRGAPBAPEFYWAKY-UHFFFAOYSA-N
MW441.48 g/mol
LogP1.76
Rot. Bonds9

About 2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate

2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate (PubChem CID 173184918) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate
PubChem CID173184918
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate
SMILESCC(C)COC(=O)COc1ccc(C(=O)CN2C=C3C=CC(C(N)=NO)C(=O)C3C2)cc1
InChIInChI=1S/C23H27N3O6/c1-14(2)12-32-21(28)13-31-17-6-3-15(4-7-17)20(27)11-26-9-16-5-8-18(23(24)25-30)22(29)19(16)10-26/h3-9,14,18-19,30H,10-13H2,1-2H3,(H2,24,25)
InChIKeyRGAPBAPEFYWAKY-UHFFFAOYSA-N
XLogP1.76
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid
CID 173184958
ethyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate
CID 87890597
ethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate
CID 87891076
benzyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate
CID 87891199
3-methylbutyl 2-(4-propanoylphenoxy)acetate
CID 86914486
2-(2,6-dimethylmorpholin-4-yl)-1-[4-(2-methylpropoxy)phenyl]ethanone
CID 82050428
propan-2-yl 2-[4-[2-[6-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 11306772
ethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate
CID 177408738
2-methylpropyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetate
CID 67248288
2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate
CID 67643896
2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 17149601
2-[4-[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]phenoxy]acetamide
CID 119163704

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
The IUPAC name of 2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate (CID 173184918) is 2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate.
What is the SMILES notation for 2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
The canonical SMILES for 2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate is CC(C)COC(=O)COc1ccc(C(=O)CN2C=C3C=CC(C(N)=NO)C(=O)C3C2)cc1.
What is the InChIKey of 2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
The InChIKey is RGAPBAPEFYWAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-14(2)12-32-21(28)13-31-17-6-3-15(4-7-17)20(27)11-26-9-16-5-8-18(23(24)25-30)22(29)19(16)10-26/h3-9,14,18-19,30H,10-13H2,1-2H3,(H2,24,25).
What are the key properties of 2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate has a molecular weight of 441.48 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetate is sourced from PubChem (CID 173184918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).