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

C16H28N2O4S — CID 512840

IUPAC2-amino-3-(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCCCCCCCCN1C(=O)CC(C)(SCC(N)C(=O)O)C1=O
InChIInChI=1S/C16H28N2O4S/c1-3-4-5-6-7-8-9-18-13(19)10-16(2,15(18)22)23-11-12(17)14(20)21/h12H,3-11,17H2,1-2H3,(H,20,21)
InChIKeyINRKYLFKBASGOQ-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.01
Rot. Bonds11

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

2-amino-3-(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (PubChem CID 512840) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-amino-3-(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
PubChem CID512840
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC Name2-amino-3-(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCCCCCCCCN1C(=O)CC(C)(SCC(N)C(=O)O)C1=O
InChIInChI=1S/C16H28N2O4S/c1-3-4-5-6-7-8-9-18-13(19)10-16(2,15(18)22)23-11-12(17)14(20)21/h12H,3-11,17H2,1-2H3,(H,20,21)
InChIKeyINRKYLFKBASGOQ-UHFFFAOYSA-N
XLogP2.01
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (CID 512840) is 2-amino-3-(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is CCCCCCCCN1C(=O)CC(C)(SCC(N)C(=O)O)C1=O.
What is the InChIKey of 2-amino-3-(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The InChIKey is INRKYLFKBASGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4S/c1-3-4-5-6-7-8-9-18-13(19)10-16(2,15(18)22)23-11-12(17)14(20)21/h12H,3-11,17H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-3-(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
2-amino-3-(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid has a molecular weight of 344.48 g/mol, XLogP of 2.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 512840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).