[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-yl]carbamic acid

C21H23N3O4 — CID 69020733

IUPAC[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-yl]carbamic acid
SMILESCC(C)(C)[C@@](Cc1cccnc1)(CN1C(=O)c2ccccc2C1=O)NC(=O)O
InChIInChI=1S/C21H23N3O4/c1-20(2,3)21(23-19(27)28,11-14-7-6-10-22-12-14)13-24-17(25)15-8-4-5-9-16(15)18(24)26/h4-10,12,23H,11,13H2,1-3H3,(H,27,28)/t21-/m1/s1
InChIKeyWSYRAIUONKTWMG-OAQYLSRUSA-N
MW381.43 g/mol
LogP2.97
Rot. Bonds5

About [(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-yl]carbamic acid

[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-yl]carbamic acid (PubChem CID 69020733) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-yl]carbamic acid
PubChem CID69020733
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-yl]carbamic acid
SMILESCC(C)(C)[C@@](Cc1cccnc1)(CN1C(=O)c2ccccc2C1=O)NC(=O)O
InChIInChI=1S/C21H23N3O4/c1-20(2,3)21(23-19(27)28,11-14-7-6-10-22-12-14)13-24-17(25)15-8-4-5-9-16(15)18(24)26/h4-10,12,23H,11,13H2,1-3H3,(H,27,28)/t21-/m1/s1
InChIKeyWSYRAIUONKTWMG-OAQYLSRUSA-N
XLogP2.97
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(pyridin-3-ylmethylamino)methyl]isoindole-1,3-dione
CID 134117824
[(2R)-1-hydroxy-3,3-dimethyl-2-(pyridin-4-ylmethyl)butan-2-yl]carbamic acid
CID 69107403
2-(10-pyridin-3-yldecyl)isoindole-1,3-dione
CID 11394426
4-(1,3-dioxoisoindol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 889544
3-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 110360430
3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 78772613
2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 834726
1-amino-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-ol
CID 104735827
1,3-dioxo-N-phenyl-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2993985
N-benzyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 1026487
2-(1,3-dioxoisoindol-2-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 34425182

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-yl]carbamic acid (CID 69020733) is [(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-yl]carbamic acid is CC(C)(C)[C@@](Cc1cccnc1)(CN1C(=O)c2ccccc2C1=O)NC(=O)O.
What is the InChIKey of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-yl]carbamic acid?
The InChIKey is WSYRAIUONKTWMG-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-20(2,3)21(23-19(27)28,11-14-7-6-10-22-12-14)13-24-17(25)15-8-4-5-9-16(15)18(24)26/h4-10,12,23H,11,13H2,1-3H3,(H,27,28)/t21-/m1/s1.
What are the key properties of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-yl]carbamic acid?
[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-yl]carbamic acid has a molecular weight of 381.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-yl]carbamic acid is sourced from PubChem (CID 69020733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).