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

C25H33N3O6 — CID 10457485

IUPAC2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCC(C)CC(N)C(=O)O.COc1ccc(C(CC(N)=O)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C19H20N2O4.C6H13NO2/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;1-4(2)3-5(7)6(8)9/h3-9,15H,10-11H2,1-2H3,(H2,20,22);4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyYUZWPUCOIZRUMN-UHFFFAOYSA-N
MW471.55 g/mol
LogP2.72
Rot. Bonds9

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

2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 10457485) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound Name2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID10457485
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCC(C)CC(N)C(=O)O.COc1ccc(C(CC(N)=O)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C19H20N2O4.C6H13NO2/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;1-4(2)3-5(7)6(8)9/h3-9,15H,10-11H2,1-2H3,(H2,20,22);4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyYUZWPUCOIZRUMN-UHFFFAOYSA-N
XLogP2.72
TPSA145.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10254262
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
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552
(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
2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one
CID 22596158
3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278103
(3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 92661058

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of 2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (CID 10457485) is 2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for 2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for 2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is CC(C)CC(N)C(=O)O.COc1ccc(C(CC(N)=O)N2Cc3ccccc3C2=O)cc1OC.
What is the InChIKey of 2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is YUZWPUCOIZRUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4.C6H13NO2/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;1-4(2)3-5(7)6(8)9/h3-9,15H,10-11H2,1-2H3,(H2,20,22);4-5H,3,7H2,1-2H3,(H,8,9).
What are the key properties of 2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 471.55 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 10457485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).