4-[bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoic acid

C16H21N3O7 — CID 171613976

IUPAC4-[bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(CCN1C(=O)CCC1=O)CCN1C(=O)CCC1=O
InChIInChI=1S/C16H21N3O7/c20-11(5-6-16(25)26)17(7-9-18-12(21)1-2-13(18)22)8-10-19-14(23)3-4-15(19)24/h1-10H2,(H,25,26)
InChIKeyAXDZJHVXTXFIBB-UHFFFAOYSA-N
MW367.36 g/mol
LogP-1.02
Rot. Bonds9

About 4-[bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoic acid

4-[bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 171613976) has the molecular formula C16H21N3O7 and a molecular weight of 367.36 g/mol. Its IUPAC name is 4-[bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoic acid
PubChem CID171613976
Molecular FormulaC16H21N3O7
Molecular Weight367.36 g/mol
Exact Mass367.14
IUPAC Name4-[bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(CCN1C(=O)CCC1=O)CCN1C(=O)CCC1=O
InChIInChI=1S/C16H21N3O7/c20-11(5-6-16(25)26)17(7-9-18-12(21)1-2-13(18)22)8-10-19-14(23)3-4-15(19)24/h1-10H2,(H,25,26)
InChIKeyAXDZJHVXTXFIBB-UHFFFAOYSA-N
XLogP-1.02
TPSA132.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid
CID 54926050
2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 54969400
4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate
CID 159954764
3-(2,5-dioxopyrrolidin-1-yl)-N-ethyl-N-(3-hydroxypropyl)propanamide
CID 113339384
sodium 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoate
CID 59172338
3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid
CID 55123109
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-ethylamino]acetate
CID 61021499
methyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate
CID 54980303
6-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid
CID 43352928
4-[bis(2-hydrazinylethyl)amino]-4-oxobutanoic acid
CID 174740096
4-[(2,5-dioxopyrrolidin-1-yl)methylamino]-4-oxobutanoic acid;ethane;propane
CID 90799203
N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 37428744

Frequently Asked Questions

What is the IUPAC name of 4-[bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoic acid (CID 171613976) is 4-[bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(CCN1C(=O)CCC1=O)CCN1C(=O)CCC1=O.
What is the InChIKey of 4-[bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is AXDZJHVXTXFIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O7/c20-11(5-6-16(25)26)17(7-9-18-12(21)1-2-13(18)22)8-10-19-14(23)3-4-15(19)24/h1-10H2,(H,25,26).
What are the key properties of 4-[bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoic acid?
4-[bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 367.36 g/mol, XLogP of -1.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 171613976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).