(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[di(propan-2-yl)carbamoyloxy]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C19H33N2O6S+ — CID 56991734

IUPAC(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[di(propan-2-yl)carbamoyloxy]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@@H](OC(=O)N(C(C)C)C(C)C)C[C@H]1C
InChIInChI=1S/C19H32N2O6S/c1-11(2)20(12(3)4)18(24)27-16-8-14(6)21(9-16,19(25)26)17(23)13(5)10-28-15(7)22/h11-14,16H,8-10H2,1-7H3/p+1/t13?,14-,16+,21-/m1/s1
InChIKeyMXRGAZUDFZCZLL-CQLFYCNWSA-O
MW417.55 g/mol
LogP3.34
Rot. Bonds6

About (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[di(propan-2-yl)carbamoyloxy]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[di(propan-2-yl)carbamoyloxy]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56991734) has the molecular formula C19H33N2O6S+ and a molecular weight of 417.55 g/mol. Its IUPAC name is (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[di(propan-2-yl)carbamoyloxy]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[di(propan-2-yl)carbamoyloxy]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID56991734
Molecular FormulaC19H33N2O6S+
Molecular Weight417.55 g/mol
Exact Mass417.21
IUPAC Name(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[di(propan-2-yl)carbamoyloxy]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@@H](OC(=O)N(C(C)C)C(C)C)C[C@H]1C
InChIInChI=1S/C19H32N2O6S/c1-11(2)20(12(3)4)18(24)27-16-8-14(6)21(9-16,19(25)26)17(23)13(5)10-28-15(7)22/h11-14,16H,8-10H2,1-7H3/p+1/t13?,14-,16+,21-/m1/s1
InChIKeyMXRGAZUDFZCZLL-CQLFYCNWSA-O
XLogP3.34
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[di(propan-2-yl)carbamoyloxy]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[di(propan-2-yl)carbamoyloxy]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 56991734) is (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[di(propan-2-yl)carbamoyloxy]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[di(propan-2-yl)carbamoyloxy]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[di(propan-2-yl)carbamoyloxy]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@@H](OC(=O)N(C(C)C)C(C)C)C[C@H]1C.
What is the InChIKey of (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[di(propan-2-yl)carbamoyloxy]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is MXRGAZUDFZCZLL-CQLFYCNWSA-O. The full InChI is InChI=1S/C19H32N2O6S/c1-11(2)20(12(3)4)18(24)27-16-8-14(6)21(9-16,19(25)26)17(23)13(5)10-28-15(7)22/h11-14,16H,8-10H2,1-7H3/p+1/t13?,14-,16+,21-/m1/s1.
What are the key properties of (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[di(propan-2-yl)carbamoyloxy]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[di(propan-2-yl)carbamoyloxy]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 417.55 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[di(propan-2-yl)carbamoyloxy]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56991734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).