(2,5-dioxopyrrolidin-1-yl) 2-amino-3-pentylsulfanylpropanoate

C12H20N2O4S — CID 129286971

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-amino-3-pentylsulfanylpropanoate
SMILESCCCCCSCC(N)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H20N2O4S/c1-2-3-4-7-19-8-9(13)12(17)18-14-10(15)5-6-11(14)16/h9H,2-8,13H2,1H3
InChIKeyBXAVGNMJOPVXSM-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.84
Rot. Bonds8

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

(2,5-dioxopyrrolidin-1-yl) 2-amino-3-pentylsulfanylpropanoate (PubChem CID 129286971) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-amino-3-pentylsulfanylpropanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-amino-3-pentylsulfanylpropanoate
PubChem CID129286971
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-amino-3-pentylsulfanylpropanoate
SMILESCCCCCSCC(N)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H20N2O4S/c1-2-3-4-7-19-8-9(13)12(17)18-14-10(15)5-6-11(14)16/h9H,2-8,13H2,1H3
InChIKeyBXAVGNMJOPVXSM-UHFFFAOYSA-N
XLogP0.84
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.84
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'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate
CID 13195147
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate
CID 54177344
(2,5-Dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate
CID 58609517
(2,5-Dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate
CID 59336588
(2,5-Dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate
CID 59503379
CID 59921320
CID 59921320
(2,5-Dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate
CID 59921324
(2,5-Dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate
CID 89140280
(2,5-Dioxopyrrolidin-1-yl) 3-[2-(ethylamino)-2-oxoethyl]sulfanylpropanoate
CID 89169747
(2,5-Dioxopyrrolidin-1-yl) 3-[2-(propanoylamino)ethylsulfanyl]propanoate
CID 117957695
(3-Deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate
CID 122413132
(2,5-Dioxopyrrolidin-1-yl) 2-(methylamino)-4-methylsulfanylbutanoate
CID 122469997

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-amino-3-pentylsulfanylpropanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-amino-3-pentylsulfanylpropanoate (CID 129286971) is (2,5-dioxopyrrolidin-1-yl) 2-amino-3-pentylsulfanylpropanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-amino-3-pentylsulfanylpropanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-amino-3-pentylsulfanylpropanoate is CCCCCSCC(N)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-amino-3-pentylsulfanylpropanoate?
The InChIKey is BXAVGNMJOPVXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-2-3-4-7-19-8-9(13)12(17)18-14-10(15)5-6-11(14)16/h9H,2-8,13H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-amino-3-pentylsulfanylpropanoate?
(2,5-dioxopyrrolidin-1-yl) 2-amino-3-pentylsulfanylpropanoate has a molecular weight of 288.37 g/mol, XLogP of 0.84, 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-pentylsulfanylpropanoate is sourced from PubChem (CID 129286971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).