[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

C24H25FN2O5 — CID 55944497

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCC(=O)N(C)Cc1ccccc1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H25FN2O5/c1-4-15(2)21(27-22(29)17-10-6-7-11-18(17)23(27)30)24(31)32-14-20(28)26(3)13-16-9-5-8-12-19(16)25/h5-12,15,21H,4,13-14H2,1-3H3/t15-,21-/m0/s1
InChIKeyWIFGIIVURUCSNX-BTYIYWSLSA-N
MW440.47 g/mol
LogP3.04
Rot. Bonds8

About [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (PubChem CID 55944497) has the molecular formula C24H25FN2O5 and a molecular weight of 440.47 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
PubChem CID55944497
Molecular FormulaC24H25FN2O5
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCC(=O)N(C)Cc1ccccc1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H25FN2O5/c1-4-15(2)21(27-22(29)17-10-6-7-11-18(17)23(27)30)24(31)32-14-20(28)26(3)13-16-9-5-8-12-19(16)25/h5-12,15,21H,4,13-14H2,1-3H3/t15-,21-/m0/s1
InChIKeyWIFGIIVURUCSNX-BTYIYWSLSA-N
XLogP3.04
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55935128
2-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]-3-methylpentanamide
CID 84873550
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 55397394
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51424214
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942607
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] cyclopropanecarboxylate
CID 55401435
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807880
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55398107
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46788851
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 55397534

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (CID 55944497) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OCC(=O)N(C)Cc1ccccc1F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The InChIKey is WIFGIIVURUCSNX-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H25FN2O5/c1-4-15(2)21(27-22(29)17-10-6-7-11-18(17)23(27)30)24(31)32-14-20(28)26(3)13-16-9-5-8-12-19(16)25/h5-12,15,21H,4,13-14H2,1-3H3/t15-,21-/m0/s1.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate has a molecular weight of 440.47 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is sourced from PubChem (CID 55944497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).