(4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid

C16H22NO3S2+ — CID 91552845

IUPAC(4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC1C[C@H](Sc2ccccc2)C[N+]1(C(=O)O)C(=O)[C@H](C)CS
InChIInChI=1S/C16H21NO3S2/c1-11(10-21)15(18)17(16(19)20)9-14(8-12(17)2)22-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H-,19,20,21)/p+1/t11-,12?,14+,17?/m1/s1
InChIKeyOVTQBMWGCNJMNW-DXMOGKONSA-O
MW340.49 g/mol
LogP3.53
Rot. Bonds4

About (4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid

(4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 91552845) has the molecular formula C16H22NO3S2+ and a molecular weight of 340.49 g/mol. Its IUPAC name is (4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID91552845
Molecular FormulaC16H22NO3S2+
Molecular Weight340.49 g/mol
Exact Mass340.10
IUPAC Name(4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC1C[C@H](Sc2ccccc2)C[N+]1(C(=O)O)C(=O)[C@H](C)CS
InChIInChI=1S/C16H21NO3S2/c1-11(10-21)15(18)17(16(19)20)9-14(8-12(17)2)22-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H-,19,20,21)/p+1/t11-,12?,14+,17?/m1/s1
InChIKeyOVTQBMWGCNJMNW-DXMOGKONSA-O
XLogP3.53
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
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 (4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid (CID 91552845) is (4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid is CC1C[C@H](Sc2ccccc2)C[N+]1(C(=O)O)C(=O)[C@H](C)CS.
What is the InChIKey of (4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is OVTQBMWGCNJMNW-DXMOGKONSA-O. The full InChI is InChI=1S/C16H21NO3S2/c1-11(10-21)15(18)17(16(19)20)9-14(8-12(17)2)22-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H-,19,20,21)/p+1/t11-,12?,14+,17?/m1/s1.
What are the key properties of (4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid?
(4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 340.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 91552845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).