2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid

C16H17BrN2O5 — CID 119206431

IUPAC2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C16H17BrN2O5/c1-2-18(9-14(21)22)13(20)4-3-7-19-15(23)11-6-5-10(17)8-12(11)16(19)24/h5-6,8H,2-4,7,9H2,1H3,(H,21,22)
InChIKeyQVVSJYVVMHEEMY-UHFFFAOYSA-N
MW397.23 g/mol
LogP1.76
Rot. Bonds7

About 2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid

2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid (PubChem CID 119206431) has the molecular formula C16H17BrN2O5 and a molecular weight of 397.23 g/mol. Its IUPAC name is 2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid
PubChem CID119206431
Molecular FormulaC16H17BrN2O5
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C16H17BrN2O5/c1-2-18(9-14(21)22)13(20)4-3-7-19-15(23)11-6-5-10(17)8-12(11)16(19)24/h5-6,8H,2-4,7,9H2,1H3,(H,21,22)
InChIKeyQVVSJYVVMHEEMY-UHFFFAOYSA-N
XLogP1.76
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide
CID 78803351
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide
CID 46539413
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide
CID 62667369
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,6-dimethylphenyl)butanamide
CID 30433870
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea
CID 108889863
N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide
CID 30436437
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide
CID 35701219
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-phenylbutanehydrazide
CID 78803344
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid?
The IUPAC name of 2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid (CID 119206431) is 2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid?
The canonical SMILES for 2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid?
The InChIKey is QVVSJYVVMHEEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O5/c1-2-18(9-14(21)22)13(20)4-3-7-19-15(23)11-6-5-10(17)8-12(11)16(19)24/h5-6,8H,2-4,7,9H2,1H3,(H,21,22).
What are the key properties of 2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid?
2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid has a molecular weight of 397.23 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid is sourced from PubChem (CID 119206431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).