(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C13H23N2O4S+ — CID 57179093

IUPAC(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(CC(N)=O)C[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C13H22N2O4S/c1-9-4-3-5-15(9,13(18)19)7-11(6-12(14)17)8-20-10(2)16/h9,11H,3-8H2,1-2H3,(H2-,14,17,18,19)/p+1/t9-,11?,15?/m1/s1
InChIKeyZGVCHVUTLOAXSS-IWPPJYEWSA-O
MW303.40 g/mol
LogP1.43
Rot. Bonds6

About (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57179093) has the molecular formula C13H23N2O4S+ and a molecular weight of 303.40 g/mol. Its IUPAC name is (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57179093
Molecular FormulaC13H23N2O4S+
Molecular Weight303.40 g/mol
Exact Mass303.14
IUPAC Name(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(CC(N)=O)C[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C13H22N2O4S/c1-9-4-3-5-15(9,13(18)19)7-11(6-12(14)17)8-20-10(2)16/h9,11H,3-8H2,1-2H3,(H2-,14,17,18,19)/p+1/t9-,11?,15?/m1/s1
InChIKeyZGVCHVUTLOAXSS-IWPPJYEWSA-O
XLogP1.43
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57179093) is (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(CC(N)=O)C[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is ZGVCHVUTLOAXSS-IWPPJYEWSA-O. The full InChI is InChI=1S/C13H22N2O4S/c1-9-4-3-5-15(9,13(18)19)7-11(6-12(14)17)8-20-10(2)16/h9,11H,3-8H2,1-2H3,(H2-,14,17,18,19)/p+1/t9-,11?,15?/m1/s1.
What are the key properties of (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57179093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).