(2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid

C20H21NO3 — CID 22942366

IUPAC(2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid
SMILESCc1ccc2c(c1)CN(C(=O)C[C@H](Cc1ccccc1)C(=O)O)C2
InChIInChI=1S/C20H21NO3/c1-14-7-8-16-12-21(13-18(16)9-14)19(22)11-17(20(23)24)10-15-5-3-2-4-6-15/h2-9,17H,10-13H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyKPVSPQVWXUIAHK-KRWDZBQOSA-N
MW323.39 g/mol
LogP3.17
Rot. Bonds5

About (2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid

(2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid (PubChem CID 22942366) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid
PubChem CID22942366
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid
SMILESCc1ccc2c(c1)CN(C(=O)C[C@H](Cc1ccccc1)C(=O)O)C2
InChIInChI=1S/C20H21NO3/c1-14-7-8-16-12-21(13-18(16)9-14)19(22)11-17(20(23)24)10-15-5-3-2-4-6-15/h2-9,17H,10-13H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyKPVSPQVWXUIAHK-KRWDZBQOSA-N
XLogP3.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid
CID 15337449
(2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid;hydrate
CID 67758547
(2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid
CID 15018101
1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175390
(2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid
CID 139636752
(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid
CID 683517
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid
CID 67757796
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
2-benzylbutanedioic acid;ethanol
CID 174894815
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid
CID 166273937
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid (CID 22942366) is (2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid is Cc1ccc2c(c1)CN(C(=O)C[C@H](Cc1ccccc1)C(=O)O)C2.
What is the InChIKey of (2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid?
The InChIKey is KPVSPQVWXUIAHK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-7-8-16-12-21(13-18(16)9-14)19(22)11-17(20(23)24)10-15-5-3-2-4-6-15/h2-9,17H,10-13H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid?
(2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 22942366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).