[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C21H19ClN2O5 — CID 2619857

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC[C@H](C)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O
InChIInChI=1S/C21H19ClN2O5/c1-3-12(2)23-18(25)11-29-21(28)13-8-9-14-15(10-13)20(27)24(19(14)26)17-7-5-4-6-16(17)22/h4-10,12H,3,11H2,1-2H3,(H,23,25)/t12-/m0/s1
InChIKeyBGCVLKJADGGVDV-LBPRGKRZSA-N
MW414.85 g/mol
LogP3.21
Rot. Bonds6

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2619857) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2619857
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC[C@H](C)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O
InChIInChI=1S/C21H19ClN2O5/c1-3-12(2)23-18(25)11-29-21(28)13-8-9-14-15(10-13)20(27)24(19(14)26)17-7-5-4-6-16(17)22/h4-10,12H,3,11H2,1-2H3,(H,23,25)/t12-/m0/s1
InChIKeyBGCVLKJADGGVDV-LBPRGKRZSA-N
XLogP3.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.21
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

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593276
2-oxopropyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218329
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1188306
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2437348
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 18074325
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
2-ethoxyethyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24518426
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16507286
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2477550
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 29405222
[2-(2-chloroanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4250685
[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24593355

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2619857) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is CC[C@H](C)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is BGCVLKJADGGVDV-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-3-12(2)23-18(25)11-29-21(28)13-8-9-14-15(10-13)20(27)24(19(14)26)17-7-5-4-6-16(17)22/h4-10,12H,3,11H2,1-2H3,(H,23,25)/t12-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 414.85 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2619857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).