(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C23H24N2O6 — CID 3844891

IUPAC(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H24N2O6/c1-3-15(2)19(24-23(29)30-13-16-9-5-4-6-10-16)22(28)31-14-25-20(26)17-11-7-8-12-18(17)21(25)27/h4-12,15,19H,3,13-14H2,1-2H3,(H,24,29)
InChIKeyAJWKIWTXRIHDPR-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.12
Rot. Bonds8

About (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 3844891) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID3844891
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H24N2O6/c1-3-15(2)19(24-23(29)30-13-16-9-5-4-6-10-16)22(28)31-14-25-20(26)17-11-7-8-12-18(17)21(25)27/h4-12,15,19H,3,13-14H2,1-2H3,(H,24,29)
InChIKeyAJWKIWTXRIHDPR-UHFFFAOYSA-N
XLogP3.12
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 3844891) is (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is AJWKIWTXRIHDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-3-15(2)19(24-23(29)30-13-16-9-5-4-6-10-16)22(28)31-14-25-20(26)17-11-7-8-12-18(17)21(25)27/h4-12,15,19H,3,13-14H2,1-2H3,(H,24,29).
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 424.45 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 3844891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).