methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate

C19H24N2O5 — CID 18120560

IUPACmethyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H24N2O5/c1-12(2)11-15(19(25)26-3)20-16(22)9-6-10-21-17(23)13-7-4-5-8-14(13)18(21)24/h4-5,7-8,12,15H,6,9-11H2,1-3H3,(H,20,22)
InChIKeyGEKVNYGHCNXVRN-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.77
Rot. Bonds8

About methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate

methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate (PubChem CID 18120560) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate
PubChem CID18120560
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namemethyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H24N2O5/c1-12(2)11-15(19(25)26-3)20-16(22)9-6-10-21-17(23)13-7-4-5-8-14(13)18(21)24/h4-5,7-8,12,15H,6,9-11H2,1-3H3,(H,20,22)
InChIKeyGEKVNYGHCNXVRN-UHFFFAOYSA-N
XLogP1.77
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.77
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

N-phthaloyl-L-glutamic acid
CID 160453
2-Phthalimidopropionic acid
CID 86884
N-Phthaloyl-DL-phenylalanine
CID 227754
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylbutanoic acid
CID 138417
N-Phthaloyl-DL-glutamic acid
CID 92225
L 693593
CID 65001
2-Phthalimidobutyrolactone
CID 2783926
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
Pht-Ala-OH
CID 720644
(2S)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
CID 1486764
(2R)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
CID 1486765
N-Phthaloyl-DL-glutamic anhydride
CID 92193

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate (CID 18120560) is methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate?
The InChIKey is GEKVNYGHCNXVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-12(2)11-15(19(25)26-3)20-16(22)9-6-10-21-17(23)13-7-4-5-8-14(13)18(21)24/h4-5,7-8,12,15H,6,9-11H2,1-3H3,(H,20,22).
What are the key properties of methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate?
methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate has a molecular weight of 360.41 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate is sourced from PubChem (CID 18120560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).