[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

C17H18Cl2N2O5 — CID 8630705

IUPAC[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C17H18Cl2N2O5/c1-8(2)9(3)20-14(22)7-26-15(23)6-21-16(24)10-4-12(18)13(19)5-11(10)17(21)25/h4-5,8-9H,6-7H2,1-3H3,(H,20,22)/t9-/m1/s1
InChIKeyWKRMSYGNENMSGF-SECBINFHSA-N
MW401.25 g/mol
LogP2.29
Rot. Bonds6

About [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 8630705) has the molecular formula C17H18Cl2N2O5 and a molecular weight of 401.25 g/mol. Its IUPAC name is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID8630705
Molecular FormulaC17H18Cl2N2O5
Molecular Weight401.25 g/mol
Exact Mass400.06
IUPAC Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C17H18Cl2N2O5/c1-8(2)9(3)20-14(22)7-26-15(23)6-21-16(24)10-4-12(18)13(19)5-11(10)17(21)25/h4-5,8-9H,6-7H2,1-3H3,(H,20,22)/t9-/m1/s1
InChIKeyWKRMSYGNENMSGF-SECBINFHSA-N
XLogP2.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 8630702
[2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 35776839
[2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 35776828
methyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate
CID 8849399
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 35776787
methyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate
CID 8849400
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 2649006
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 7763020
methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 35962636
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 55479058
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 7847240
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 7563108

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (CID 8630705) is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is CC(C)[C@@H](C)NC(=O)COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is WKRMSYGNENMSGF-SECBINFHSA-N. The full InChI is InChI=1S/C17H18Cl2N2O5/c1-8(2)9(3)20-14(22)7-26-15(23)6-21-16(24)10-4-12(18)13(19)5-11(10)17(21)25/h4-5,8-9H,6-7H2,1-3H3,(H,20,22)/t9-/m1/s1.
What are the key properties of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 401.25 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 8630705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).