2-acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C20H31N3O8S2 — CID 23498387

IUPAC2-acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCCCCCCN1C(=O)CC(SCC(NC(C)=O)C(=O)O)(SCC(NC(C)=O)C(=O)O)C1=O
InChIInChI=1S/C20H31N3O8S2/c1-4-5-6-7-8-23-16(26)9-20(19(23)31,32-10-14(17(27)28)21-12(2)24)33-11-15(18(29)30)22-13(3)25/h14-15H,4-11H2,1-3H3,(H,21,24)(H,22,25)(H,27,28)(H,29,30)
InChIKeyGDKADCXXFUKUHE-UHFFFAOYSA-N
MW505.62 g/mol
LogP0.67
Rot. Bonds15

About 2-acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

2-acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 23498387) has the molecular formula C20H31N3O8S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID23498387
Molecular FormulaC20H31N3O8S2
Molecular Weight505.62 g/mol
Exact Mass505.16
IUPAC Name2-acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCCCCCCN1C(=O)CC(SCC(NC(C)=O)C(=O)O)(SCC(NC(C)=O)C(=O)O)C1=O
InChIInChI=1S/C20H31N3O8S2/c1-4-5-6-7-8-23-16(26)9-20(19(23)31,32-10-14(17(27)28)21-12(2)24)33-11-15(18(29)30)22-13(3)25/h14-15H,4-11H2,1-3H3,(H,21,24)(H,22,25)(H,27,28)(H,29,30)
InChIKeyGDKADCXXFUKUHE-UHFFFAOYSA-N
XLogP0.67
TPSA170.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 23498387) is 2-acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is CCCCCCN1C(=O)CC(SCC(NC(C)=O)C(=O)O)(SCC(NC(C)=O)C(=O)O)C1=O.
What is the InChIKey of 2-acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is GDKADCXXFUKUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O8S2/c1-4-5-6-7-8-23-16(26)9-20(19(23)31,32-10-14(17(27)28)21-12(2)24)33-11-15(18(29)30)22-13(3)25/h14-15H,4-11H2,1-3H3,(H,21,24)(H,22,25)(H,27,28)(H,29,30).
What are the key properties of 2-acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
2-acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 505.62 g/mol, XLogP of 0.67, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 23498387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).