methyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate

C17H18Cl2N2O5 — CID 8849400

IUPACmethyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C(=O)OC
InChIInChI=1S/C17H18Cl2N2O5/c1-4-8(2)14(17(25)26-3)20-13(22)7-21-15(23)9-5-11(18)12(19)6-10(9)16(21)24/h5-6,8,14H,4,7H2,1-3H3,(H,20,22)/t8-,14+/m1/s1
InChIKeyDFHWJDHMYHTNQD-CLAHSXSESA-N
MW401.25 g/mol
LogP2.29
Rot. Bonds6

About methyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate

methyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate (PubChem CID 8849400) has the molecular formula C17H18Cl2N2O5 and a molecular weight of 401.25 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate
PubChem CID8849400
Molecular FormulaC17H18Cl2N2O5
Molecular Weight401.25 g/mol
Exact Mass400.06
IUPAC Namemethyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C(=O)OC
InChIInChI=1S/C17H18Cl2N2O5/c1-4-8(2)14(17(25)26-3)20-13(22)7-21-15(23)9-5-11(18)12(19)6-10(9)16(21)24/h5-6,8,14H,4,7H2,1-3H3,(H,20,22)/t8-,14+/m1/s1
InChIKeyDFHWJDHMYHTNQD-CLAHSXSESA-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'}

Analyze methyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate
CID 8849399
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 2649006
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 9410281
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 8630705
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2708425
methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate
CID 8986799
methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8578194
methyl (2R,3R)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8578195
methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 9203213
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 2708454
2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanamide
CID 78773290
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 18202404

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate (CID 8849400) is methyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate?
The InChIKey is DFHWJDHMYHTNQD-CLAHSXSESA-N. The full InChI is InChI=1S/C17H18Cl2N2O5/c1-4-8(2)14(17(25)26-3)20-13(22)7-21-15(23)9-5-11(18)12(19)6-10(9)16(21)24/h5-6,8,14H,4,7H2,1-3H3,(H,20,22)/t8-,14+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate?
methyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate 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 methyl (2S,3R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8849400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).