methyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate

C17H18Cl2N2O5 — CID 8849399

IUPACmethyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C17H18Cl2N2O5/c1-8(2)4-13(17(25)26-3)20-14(22)7-21-15(23)9-5-11(18)12(19)6-10(9)16(21)24/h5-6,8,13H,4,7H2,1-3H3,(H,20,22)/t13-/m1/s1
InChIKeyYPDQSFIYQNFHMU-CYBMUJFWSA-N
MW401.25 g/mol
LogP2.29
Rot. Bonds6

About methyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate

methyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate (PubChem CID 8849399) has the molecular formula C17H18Cl2N2O5 and a molecular weight of 401.25 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate
PubChem CID8849399
Molecular FormulaC17H18Cl2N2O5
Molecular Weight401.25 g/mol
Exact Mass400.06
IUPAC Namemethyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C17H18Cl2N2O5/c1-8(2)4-13(17(25)26-3)20-14(22)7-21-15(23)9-5-11(18)12(19)6-10(9)16(21)24/h5-6,8,13H,4,7H2,1-3H3,(H,20,22)/t13-/m1/s1
InChIKeyYPDQSFIYQNFHMU-CYBMUJFWSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate (CID 8849399) is methyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of methyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate?
The InChIKey is YPDQSFIYQNFHMU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18Cl2N2O5/c1-8(2)4-13(17(25)26-3)20-14(22)7-21-15(23)9-5-11(18)12(19)6-10(9)16(21)24/h5-6,8,13H,4,7H2,1-3H3,(H,20,22)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate?
methyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-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 (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 8849399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).