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

C13H21N2O5S+ — CID 57216651

IUPAC(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(CC(N)=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C13H20N2O5S/c1-8-4-3-5-15(8,13(19)20)12(18)10(6-11(14)17)7-21-9(2)16/h8,10H,3-7H2,1-2H3,(H2-,14,17,19,20)/p+1/t8-,10?,15?/m1/s1
InChIKeyUMEUVYNCTDPFNA-FRWVCUJASA-O
MW317.39 g/mol
LogP0.96
Rot. Bonds5

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

(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57216651) has the molecular formula C13H21N2O5S+ and a molecular weight of 317.39 g/mol. Its IUPAC name is (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57216651
Molecular FormulaC13H21N2O5S+
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(CC(N)=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C13H20N2O5S/c1-8-4-3-5-15(8,13(19)20)12(18)10(6-11(14)17)7-21-9(2)16/h8,10H,3-7H2,1-2H3,(H2-,14,17,19,20)/p+1/t8-,10?,15?/m1/s1
InChIKeyUMEUVYNCTDPFNA-FRWVCUJASA-O
XLogP0.96
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57216651) is (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(CC(N)=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is UMEUVYNCTDPFNA-FRWVCUJASA-O. The full InChI is InChI=1S/C13H20N2O5S/c1-8-4-3-5-15(8,13(19)20)12(18)10(6-11(14)17)7-21-9(2)16/h8,10H,3-7H2,1-2H3,(H2-,14,17,19,20)/p+1/t8-,10?,15?/m1/s1.
What are the key properties of (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57216651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).