(2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C12H23N2O3S+ — CID 57073984

IUPAC(2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CS)CCCN
InChIInChI=1S/C12H22N2O3S/c1-9-4-3-7-14(9,12(16)17)11(15)10(8-18)5-2-6-13/h9-10H,2-8,13H2,1H3,(H-,16,17,18)/p+1/t9-,10?,14?/m1/s1
InChIKeyWWSOALFEQFUSPB-NAUIOFCNSA-O
MW275.39 g/mol
LogP1.48
Rot. Bonds5

About (2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57073984) has the molecular formula C12H23N2O3S+ and a molecular weight of 275.39 g/mol. Its IUPAC name is (2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57073984
Molecular FormulaC12H23N2O3S+
Molecular Weight275.39 g/mol
Exact Mass275.14
IUPAC Name(2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CS)CCCN
InChIInChI=1S/C12H22N2O3S/c1-9-4-3-7-14(9,12(16)17)11(15)10(8-18)5-2-6-13/h9-10H,2-8,13H2,1H3,(H-,16,17,18)/p+1/t9-,10?,14?/m1/s1
InChIKeyWWSOALFEQFUSPB-NAUIOFCNSA-O
XLogP1.48
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.48
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-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57073984) is (2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CS)CCCN.
What is the InChIKey of (2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is WWSOALFEQFUSPB-NAUIOFCNSA-O. The full InChI is InChI=1S/C12H22N2O3S/c1-9-4-3-7-14(9,12(16)17)11(15)10(8-18)5-2-6-13/h9-10H,2-8,13H2,1H3,(H-,16,17,18)/p+1/t9-,10?,14?/m1/s1.
What are the key properties of (2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 275.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57073984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).