(1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate

C21H18F2N2O5 — CID 2400973

IUPAC(1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H18F2N2O5/c1-11(2)17(24-18(26)16-14(22)8-5-9-15(16)23)21(29)30-10-25-19(27)12-6-3-4-7-13(12)20(25)28/h3-9,11,17H,10H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyAKQBRDJVWDQPMS-KRWDZBQOSA-N
MW416.38 g/mol
LogP2.52
Rot. Bonds6

About (1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate

(1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 2400973) has the molecular formula C21H18F2N2O5 and a molecular weight of 416.38 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
PubChem CID2400973
Molecular FormulaC21H18F2N2O5
Molecular Weight416.38 g/mol
Exact Mass416.12
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H18F2N2O5/c1-11(2)17(24-18(26)16-14(22)8-5-9-15(16)23)21(29)30-10-25-19(27)12-6-3-4-7-13(12)20(25)28/h3-9,11,17H,10H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyAKQBRDJVWDQPMS-KRWDZBQOSA-N
XLogP2.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701
(4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 27319913
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 2402744
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 42972090
2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 97012243
2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55342334
N-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 42910277
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
(2R)-2-[(2-fluoro-6-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 79010897
2,6-difluoro-N-[3-methyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]benzamide
CID 46561548
4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate
CID 138566980
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 24539671

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate (CID 2400973) is (1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is AKQBRDJVWDQPMS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18F2N2O5/c1-11(2)17(24-18(26)16-14(22)8-5-9-15(16)23)21(29)30-10-25-19(27)12-6-3-4-7-13(12)20(25)28/h3-9,11,17H,10H2,1-2H3,(H,24,26)/t17-/m0/s1.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
(1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 416.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 2400973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).