2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

C23H27N3O8 — CID 10254262

IUPAC2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCOc1ccc(C(CC(N)=O)N2Cc3ccccc3C2=O)cc1OC.NC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H20N2O4.C4H7NO4/c1-24-16-8-7-12(9-17(16)25-2)15(10-18(20)22)21-11-13-5-3-4-6-14(13)19(21)23;5-2(4(8)9)1-3(6)7/h3-9,15H,10-11H2,1-2H3,(H2,20,22);2H,1,5H2,(H,6,7)(H,8,9)
InChIKeyRPAXJXLGADCIOT-UHFFFAOYSA-N
MW473.48 g/mol
LogP1.15
Rot. Bonds9

About 2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 10254262) has the molecular formula C23H27N3O8 and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound Name2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID10254262
Molecular FormulaC23H27N3O8
Molecular Weight473.48 g/mol
Exact Mass473.18
IUPAC Name2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCOc1ccc(C(CC(N)=O)N2Cc3ccccc3C2=O)cc1OC.NC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H20N2O4.C4H7NO4/c1-24-16-8-7-12(9-17(16)25-2)15(10-18(20)22)21-11-13-5-3-4-6-14(13)19(21)23;5-2(4(8)9)1-3(6)7/h3-9,15H,10-11H2,1-2H3,(H2,20,22);2H,1,5H2,(H,6,7)(H,8,9)
InChIKeyRPAXJXLGADCIOT-UHFFFAOYSA-N
XLogP1.15
TPSA182.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10457485
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10480565
3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 90712513
2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one
CID 142801469
(3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 92661058
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125
(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide
CID 92691059
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 92723016
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552
3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278103
2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one
CID 89063997

Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of 2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (CID 10254262) is 2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for 2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for 2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is COc1ccc(C(CC(N)=O)N2Cc3ccccc3C2=O)cc1OC.NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is RPAXJXLGADCIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4.C4H7NO4/c1-24-16-8-7-12(9-17(16)25-2)15(10-18(20)22)21-11-13-5-3-4-6-14(13)19(21)23;5-2(4(8)9)1-3(6)7/h3-9,15H,10-11H2,1-2H3,(H2,20,22);2H,1,5H2,(H,6,7)(H,8,9).
What are the key properties of 2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 473.48 g/mol, XLogP of 1.15, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 10254262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).