2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid

C16H23N3O8 — CID 59709152

IUPAC2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)COCCOCC(=O)NCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H23N3O8/c20-12(10-26-7-8-27-11-13(21)18-9-16(24)25)17-5-1-2-6-19-14(22)3-4-15(19)23/h3-4H,1-2,5-11H2,(H,17,20)(H,18,21)(H,24,25)
InChIKeyMSHZTQSGKASEHU-UHFFFAOYSA-N
MW385.37 g/mol
LogP-1.96
Rot. Bonds14

About 2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid

2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid (PubChem CID 59709152) has the molecular formula C16H23N3O8 and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid
PubChem CID59709152
Molecular FormulaC16H23N3O8
Molecular Weight385.37 g/mol
Exact Mass385.15
IUPAC Name2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)COCCOCC(=O)NCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H23N3O8/c20-12(10-26-7-8-27-11-13(21)18-9-16(24)25)17-5-1-2-6-19-14(22)3-4-15(19)23/h3-4H,1-2,5-11H2,(H,17,20)(H,18,21)(H,24,25)
InChIKeyMSHZTQSGKASEHU-UHFFFAOYSA-N
XLogP-1.96
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetate
CID 59709155
N-[2-[2-(5,5-diaminopentylamino)-2-oxoethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 58932741
6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(methylamino)hexanamide
CID 20710719
6-(2,5-dioxopyrrol-1-yl)hexylcarbamic acid
CID 90457556
3-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propyl]propanamide
CID 170280660
3-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-pentylpropanamide
CID 121327567
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(2-oxoethylamino)ethoxy]ethoxy]ethyl]propanamide
CID 169179123
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
2-[[2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]acetyl]amino]acetic acid
CID 171782450
2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate
CID 134600059
3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid
CID 168749936
2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide
CID 159121307

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid (CID 59709152) is 2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid is O=C(O)CNC(=O)COCCOCC(=O)NCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid?
The InChIKey is MSHZTQSGKASEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O8/c20-12(10-26-7-8-27-11-13(21)18-9-16(24)25)17-5-1-2-6-19-14(22)3-4-15(19)23/h3-4H,1-2,5-11H2,(H,17,20)(H,18,21)(H,24,25).
What are the key properties of 2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid?
2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid has a molecular weight of 385.37 g/mol, XLogP of -1.96, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid is sourced from PubChem (CID 59709152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).