(2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid

C16H22NO5S2+ — CID 57172957

IUPAC(2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCCC(=O)[N+]1(C(=O)O)CC(O)(Cc2cccs2)C[C@H]1C
InChIInChI=1S/C16H21NO5S2/c1-11-8-16(22,9-13-4-3-6-24-13)10-17(11,15(20)21)14(19)5-7-23-12(2)18/h3-4,6,11,22H,5,7-10H2,1-2H3/p+1/t11-,16?,17?/m1/s1
InChIKeyUARKIHXVIFCDSK-LBWKMTJJSA-O
MW372.49 g/mol
LogP2.51
Rot. Bonds5

About (2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid

(2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57172957) has the molecular formula C16H22NO5S2+ and a molecular weight of 372.49 g/mol. Its IUPAC name is (2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57172957
Molecular FormulaC16H22NO5S2+
Molecular Weight372.49 g/mol
Exact Mass372.09
IUPAC Name(2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCCC(=O)[N+]1(C(=O)O)CC(O)(Cc2cccs2)C[C@H]1C
InChIInChI=1S/C16H21NO5S2/c1-11-8-16(22,9-13-4-3-6-24-13)10-17(11,15(20)21)14(19)5-7-23-12(2)18/h3-4,6,11,22H,5,7-10H2,1-2H3/p+1/t11-,16?,17?/m1/s1
InChIKeyUARKIHXVIFCDSK-LBWKMTJJSA-O
XLogP2.51
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.51
H-Bond Donors ≤ 52
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 (2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57172957) is (2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCCC(=O)[N+]1(C(=O)O)CC(O)(Cc2cccs2)C[C@H]1C.
What is the InChIKey of (2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is UARKIHXVIFCDSK-LBWKMTJJSA-O. The full InChI is InChI=1S/C16H21NO5S2/c1-11-8-16(22,9-13-4-3-6-24-13)10-17(11,15(20)21)14(19)5-7-23-12(2)18/h3-4,6,11,22H,5,7-10H2,1-2H3/p+1/t11-,16?,17?/m1/s1.
What are the key properties of (2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 372.49 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57172957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).