(2S)-1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate

C10H18N2O3S — CID 11893571

IUPAC(2S)-1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
SMILESCSCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C10H18N2O3S/c1-16-6-4-7(11)9(13)12-5-2-3-8(12)10(14)15/h7-8H,2-6,11H2,1H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyDZMGFGQBRYWJOR-YUMQZZPRSA-N
MW246.33 g/mol
LogP-1.91
Rot. Bonds5

About (2S)-1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate

(2S)-1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 11893571) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID11893571
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name(2S)-1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
SMILESCSCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C10H18N2O3S/c1-16-6-4-7(11)9(13)12-5-2-3-8(12)10(14)15/h7-8H,2-6,11H2,1H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyDZMGFGQBRYWJOR-YUMQZZPRSA-N
XLogP-1.91
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate (CID 11893571) is (2S)-1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate is CSCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-].
What is the InChIKey of (2S)-1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is DZMGFGQBRYWJOR-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-16-6-4-7(11)9(13)12-5-2-3-8(12)10(14)15/h7-8H,2-6,11H2,1H3,(H,14,15)/t7-,8-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate?
(2S)-1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 246.33 g/mol, XLogP of -1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11893571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).