4-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-(sulfanylmethyl)butanoic acid

C19H30N2O9S — CID 145418066

IUPAC4-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-(sulfanylmethyl)butanoic acid
SMILESO=C(CN1C(=O)C=CC1=O)NCCOCCOCCOCCOCCC(CS)C(=O)O
InChIInChI=1S/C19H30N2O9S/c22-16(13-21-17(23)1-2-18(21)24)20-4-6-28-8-10-30-12-11-29-9-7-27-5-3-15(14-31)19(25)26/h1-2,15,31H,3-14H2,(H,20,22)(H,25,26)
InChIKeyZXVHZSPBJZIIQV-UHFFFAOYSA-N
MW462.52 g/mol
LogP-0.89
Rot. Bonds19

About 4-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-(sulfanylmethyl)butanoic acid

4-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-(sulfanylmethyl)butanoic acid (PubChem CID 145418066) has the molecular formula C19H30N2O9S and a molecular weight of 462.52 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-(sulfanylmethyl)butanoic acid.

Molecular Properties

Compound Name4-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-(sulfanylmethyl)butanoic acid
PubChem CID145418066
Molecular FormulaC19H30N2O9S
Molecular Weight462.52 g/mol
Exact Mass462.17
IUPAC Name4-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-(sulfanylmethyl)butanoic acid
SMILESO=C(CN1C(=O)C=CC1=O)NCCOCCOCCOCCOCCC(CS)C(=O)O
InChIInChI=1S/C19H30N2O9S/c22-16(13-21-17(23)1-2-18(21)24)20-4-6-28-8-10-30-12-11-29-9-7-27-5-3-15(14-31)19(25)26/h1-2,15,31H,3-14H2,(H,20,22)(H,25,26)
InChIKeyZXVHZSPBJZIIQV-UHFFFAOYSA-N
XLogP-0.89
TPSA140.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dioxopyrrol-1-yl)-N-[2-(2-methoxyethoxy)ethyl]acetamide
CID 145373161
2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
CID 155040018
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid
CID 134608618
N-[2-(2-aminoethoxy)ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid
CID 172820590
N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-sulfanylpropanamide
CID 146614306
2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate
CID 134600059
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide
CID 71242767
3-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propyl]propanamide
CID 170280660
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 51341049
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 135174898
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid
CID 154704767
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(3,6-dioxo-2H-pyridin-1-yl)acetamide
CID 163909802

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-(sulfanylmethyl)butanoic acid?
The IUPAC name of 4-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-(sulfanylmethyl)butanoic acid (CID 145418066) is 4-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-(sulfanylmethyl)butanoic acid.
What is the SMILES notation for 4-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-(sulfanylmethyl)butanoic acid?
The canonical SMILES for 4-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-(sulfanylmethyl)butanoic acid is O=C(CN1C(=O)C=CC1=O)NCCOCCOCCOCCOCCC(CS)C(=O)O.
What is the InChIKey of 4-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-(sulfanylmethyl)butanoic acid?
The InChIKey is ZXVHZSPBJZIIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O9S/c22-16(13-21-17(23)1-2-18(21)24)20-4-6-28-8-10-30-12-11-29-9-7-27-5-3-15(14-31)19(25)26/h1-2,15,31H,3-14H2,(H,20,22)(H,25,26).
What are the key properties of 4-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-(sulfanylmethyl)butanoic acid?
4-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-(sulfanylmethyl)butanoic acid has a molecular weight of 462.52 g/mol, XLogP of -0.89, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-(sulfanylmethyl)butanoic acid is sourced from PubChem (CID 145418066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).