2-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-ylamino]-2-butoxyacetic acid

C25H25N3O7 — CID 23374867

IUPAC2-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-ylamino]-2-butoxyacetic acid
SMILESCCCCOC(NC(CN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C25H25N3O7/c1-2-3-12-35-20(25(33)34)26-15(13-27-21(29)16-8-4-5-9-17(16)22(27)30)14-28-23(31)18-10-6-7-11-19(18)24(28)32/h4-11,15,20,26H,2-3,12-14H2,1H3,(H,33,34)
InChIKeyLKOWCZRXPVJITI-UHFFFAOYSA-N
MW479.49 g/mol
LogP1.76
Rot. Bonds11

About 2-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-ylamino]-2-butoxyacetic acid

2-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-ylamino]-2-butoxyacetic acid (PubChem CID 23374867) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is 2-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-ylamino]-2-butoxyacetic acid.

Molecular Properties

Compound Name2-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-ylamino]-2-butoxyacetic acid
PubChem CID23374867
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Name2-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-ylamino]-2-butoxyacetic acid
SMILESCCCCOC(NC(CN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C25H25N3O7/c1-2-3-12-35-20(25(33)34)26-15(13-27-21(29)16-8-4-5-9-17(16)22(27)30)14-28-23(31)18-10-6-7-11-19(18)24(28)32/h4-11,15,20,26H,2-3,12-14H2,1H3,(H,33,34)
InChIKeyLKOWCZRXPVJITI-UHFFFAOYSA-N
XLogP1.76
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(1,3-dioxoisoindol-2-yl)pentan-2-yl]carbamic acid
CID 150921209
2-[2-(methylamino)butyl]isoindole-1,3-dione
CID 55135572
2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane
CID 142168416
2-(2-hydroxyhexyl)isoindole-1,3-dione
CID 67854445
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
CID 102589808
2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione
CID 67296486
[(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate
CID 102589813
(2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid
CID 122099912
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid
CID 102005725

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-ylamino]-2-butoxyacetic acid?
The IUPAC name of 2-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-ylamino]-2-butoxyacetic acid (CID 23374867) is 2-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-ylamino]-2-butoxyacetic acid.
What is the SMILES notation for 2-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-ylamino]-2-butoxyacetic acid?
The canonical SMILES for 2-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-ylamino]-2-butoxyacetic acid is CCCCOC(NC(CN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-ylamino]-2-butoxyacetic acid?
The InChIKey is LKOWCZRXPVJITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O7/c1-2-3-12-35-20(25(33)34)26-15(13-27-21(29)16-8-4-5-9-17(16)22(27)30)14-28-23(31)18-10-6-7-11-19(18)24(28)32/h4-11,15,20,26H,2-3,12-14H2,1H3,(H,33,34).
What are the key properties of 2-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-ylamino]-2-butoxyacetic acid?
2-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-ylamino]-2-butoxyacetic acid has a molecular weight of 479.49 g/mol, XLogP of 1.76, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-ylamino]-2-butoxyacetic acid is sourced from PubChem (CID 23374867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).