tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate

C19H24N2O5 — CID 139517006

IUPACtert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H24N2O5/c1-19(2,3)26-16(23)10-11-20-15(22)9-6-12-21-17(24)13-7-4-5-8-14(13)18(21)25/h4-5,7-8H,6,9-12H2,1-3H3,(H,20,22)
InChIKeyZSPBRGIVVKQOHC-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.91
Rot. Bonds7

About tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate

tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate (PubChem CID 139517006) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
PubChem CID139517006
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Nametert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H24N2O5/c1-19(2,3)26-16(23)10-11-20-15(22)9-6-12-21-17(24)13-7-4-5-8-14(13)18(21)25/h4-5,7-8H,6,9-12H2,1-3H3,(H,20,22)
InChIKeyZSPBRGIVVKQOHC-UHFFFAOYSA-N
XLogP1.91
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.91
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

tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920274
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3,3-dimethylbutanamide
CID 108574012
4-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)butanamide
CID 19174379
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
4-(1,3-dioxoisoindol-2-yl)-N-[2-(3-methoxypropanoylamino)ethyl]butanamide
CID 108542668
tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate
CID 108919110
tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921633
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide
CID 119783914
N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108574020
4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide
CID 108538869

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate?
The IUPAC name of tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate (CID 139517006) is tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate?
The canonical SMILES for tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate is CC(C)(C)OC(=O)CCNC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate?
The InChIKey is ZSPBRGIVVKQOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-19(2,3)26-16(23)10-11-20-15(22)9-6-12-21-17(24)13-7-4-5-8-14(13)18(21)25/h4-5,7-8H,6,9-12H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate?
tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate has a molecular weight of 360.41 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate is sourced from PubChem (CID 139517006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).