(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate

C9H15N2O5S+ — CID 54177344

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@H](N)C(=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C9H15N2O5S/c1-17-5-4-6(10)9(14)16-11(15)7(12)2-3-8(11)13/h6,15H,2-5,10H2,1H3/q+1/t6-/m0/s1
InChIKeyPPMKQQSHNBXCPC-LURJTMIESA-N
MW263.29 g/mol
LogP-0.42
Rot. Bonds5

About (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate (PubChem CID 54177344) has the molecular formula C9H15N2O5S+ and a molecular weight of 263.29 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate
PubChem CID54177344
Molecular FormulaC9H15N2O5S+
Molecular Weight263.29 g/mol
Exact Mass263.07
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@H](N)C(=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C9H15N2O5S/c1-17-5-4-6(10)9(14)16-11(15)7(12)2-3-8(11)13/h6,15H,2-5,10H2,1H3/q+1/t6-/m0/s1
InChIKeyPPMKQQSHNBXCPC-LURJTMIESA-N
XLogP-0.42
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate (CID 54177344) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate is CSCC[C@H](N)C(=O)O[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate?
The InChIKey is PPMKQQSHNBXCPC-LURJTMIESA-N. The full InChI is InChI=1S/C9H15N2O5S/c1-17-5-4-6(10)9(14)16-11(15)7(12)2-3-8(11)13/h6,15H,2-5,10H2,1H3/q+1/t6-/m0/s1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 263.29 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 54177344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).