(2,5-dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate

C13H18N2O4S — CID 59336588

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate
SMILESC#CCCCCSCC(N)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H18N2O4S/c1-2-3-4-5-8-20-9-10(14)13(18)19-15-11(16)6-7-12(15)17/h1,10H,3-9,14H2
InChIKeyWZJOMSAARONAFJ-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.46
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate

(2,5-dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate (PubChem CID 59336588) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate
PubChem CID59336588
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate
SMILESC#CCCCCSCC(N)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H18N2O4S/c1-2-3-4-5-8-20-9-10(14)13(18)19-15-11(16)6-7-12(15)17/h1,10H,3-9,14H2
InChIKeyWZJOMSAARONAFJ-UHFFFAOYSA-N
XLogP0.46
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate (CID 59336588) is (2,5-dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate is C#CCCCCSCC(N)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate?
The InChIKey is WZJOMSAARONAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-3-4-5-8-20-9-10(14)13(18)19-15-11(16)6-7-12(15)17/h1,10H,3-9,14H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate?
(2,5-dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate has a molecular weight of 298.36 g/mol, XLogP of 0.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate is sourced from PubChem (CID 59336588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).