(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide

C22H24N2O3 — CID 146107614

IUPAC(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide
SMILESCCC(=O)c1cccc(NC(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c1
InChIInChI=1S/C22H24N2O3/c1-4-19(25)15-9-7-10-17(12-15)23-21(26)20(14(2)3)24-13-16-8-5-6-11-18(16)22(24)27/h5-12,14,20H,4,13H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyQNOOBNWDHYNRAA-FQEVSTJZSA-N
MW364.45 g/mol
LogP3.90
Rot. Bonds6

About (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide

(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide (PubChem CID 146107614) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide
PubChem CID146107614
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide
SMILESCCC(=O)c1cccc(NC(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c1
InChIInChI=1S/C22H24N2O3/c1-4-19(25)15-9-7-10-17(12-15)23-21(26)20(14(2)3)24-13-16-8-5-6-11-18(16)22(24)27/h5-12,14,20H,4,13H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyQNOOBNWDHYNRAA-FQEVSTJZSA-N
XLogP3.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(3-fluorophenyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688661
(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-pyridin-3-ylbutanamide
CID 29131248
(2S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 129490780
N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 2787122
(2R)-3-methyl-N-(3-methyl-1,2-thiazol-5-yl)-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 138019891
(2S)-N-(3-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92688866
(2R)-N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92721997
4-methyl-N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 20905757
(2R)-N-(3-methoxyphenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92688682
(2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 29132743
4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 20905699
3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 20905682

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide?
The IUPAC name of (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide (CID 146107614) is (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide.
What is the SMILES notation for (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide?
The canonical SMILES for (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide is CCC(=O)c1cccc(NC(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c1.
What is the InChIKey of (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide?
The InChIKey is QNOOBNWDHYNRAA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-4-19(25)15-9-7-10-17(12-15)23-21(26)20(14(2)3)24-13-16-8-5-6-11-18(16)22(24)27/h5-12,14,20H,4,13H2,1-3H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide?
(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide has a molecular weight of 364.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide is sourced from PubChem (CID 146107614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).