(2R)-1-[2-(aminomethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C10H19N2O3S+ — CID 57304458

IUPAC(2R)-1-[2-(aminomethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CN)CS
InChIInChI=1S/C10H18N2O3S/c1-7-3-2-4-12(7,10(14)15)9(13)8(5-11)6-16/h7-8H,2-6,11H2,1H3,(H-,14,15,16)/p+1/t7-,8?,12?/m1/s1
InChIKeyURNYKXMUVCMNPF-OQNPIJIBSA-O
MW247.34 g/mol
LogP0.69
Rot. Bonds3

About (2R)-1-[2-(aminomethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-(aminomethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57304458) has the molecular formula C10H19N2O3S+ and a molecular weight of 247.34 g/mol. Its IUPAC name is (2R)-1-[2-(aminomethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(aminomethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57304458
Molecular FormulaC10H19N2O3S+
Molecular Weight247.34 g/mol
Exact Mass247.11
IUPAC Name(2R)-1-[2-(aminomethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CN)CS
InChIInChI=1S/C10H18N2O3S/c1-7-3-2-4-12(7,10(14)15)9(13)8(5-11)6-16/h7-8H,2-6,11H2,1H3,(H-,14,15,16)/p+1/t7-,8?,12?/m1/s1
InChIKeyURNYKXMUVCMNPF-OQNPIJIBSA-O
XLogP0.69
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(aminomethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-(aminomethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57304458) is (2R)-1-[2-(aminomethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(aminomethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(aminomethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CN)CS.
What is the InChIKey of (2R)-1-[2-(aminomethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is URNYKXMUVCMNPF-OQNPIJIBSA-O. The full InChI is InChI=1S/C10H18N2O3S/c1-7-3-2-4-12(7,10(14)15)9(13)8(5-11)6-16/h7-8H,2-6,11H2,1H3,(H-,14,15,16)/p+1/t7-,8?,12?/m1/s1.
What are the key properties of (2R)-1-[2-(aminomethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-(aminomethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(aminomethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57304458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).