2-amino-3-(1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

C15H26N2O4S — CID 512841

IUPAC2-amino-3-(1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCCCCCCCCN1C(=O)CC(SCC(N)C(=O)O)C1=O
InChIInChI=1S/C15H26N2O4S/c1-2-3-4-5-6-7-8-17-13(18)9-12(14(17)19)22-10-11(16)15(20)21/h11-12H,2-10,16H2,1H3,(H,20,21)
InChIKeyCUZBSYJIOSXPFB-UHFFFAOYSA-N
MW330.45 g/mol
LogP1.62
Rot. Bonds11

About 2-amino-3-(1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

2-amino-3-(1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (PubChem CID 512841) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-amino-3-(1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
PubChem CID512841
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC Name2-amino-3-(1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCCCCCCCCN1C(=O)CC(SCC(N)C(=O)O)C1=O
InChIInChI=1S/C15H26N2O4S/c1-2-3-4-5-6-7-8-17-13(18)9-12(14(17)19)22-10-11(16)15(20)21/h11-12H,2-10,16H2,1H3,(H,20,21)
InChIKeyCUZBSYJIOSXPFB-UHFFFAOYSA-N
XLogP1.62
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-{[1-(Carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-2-acetamidopropanoic acid
CID 23647354
2-Amino-3-{[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}propanoic acid
CID 23647353
S-(1-Ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteine
CID 58071243
2-Amino-3-(3-methyl-1-nonyl-2,5-dioxo-pyrrolidin-3-ylthio)propanoic acid
CID 512839
2-Amino-3-[(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)thio]propanoic acid
CID 512840
(2~{R})-2-azanyl-3-[(3~{R})-1-ethyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoic acid
CID 137348529
N-acetyl-S-(N-ethylsuccinimido)-L-cysteine
CID 46224583
Deltibant linker
CID 134823892
2-Amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 20732634
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-oxopyrrolidine-1-carboxylic acid
CID 22800645
(2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid
CID 22871876
2-Acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 23498387

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-(1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (CID 512841) is 2-amino-3-(1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-(1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-(1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is CCCCCCCCN1C(=O)CC(SCC(N)C(=O)O)C1=O.
What is the InChIKey of 2-amino-3-(1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The InChIKey is CUZBSYJIOSXPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4S/c1-2-3-4-5-6-7-8-17-13(18)9-12(14(17)19)22-10-11(16)15(20)21/h11-12H,2-10,16H2,1H3,(H,20,21).
What are the key properties of 2-amino-3-(1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
2-amino-3-(1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid has a molecular weight of 330.45 g/mol, XLogP of 1.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 512841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).