(2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C9H16NO3S2+ — CID 57272606

IUPAC(2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(S)CS
InChIInChI=1S/C9H15NO3S2/c1-6-3-2-4-10(6,9(12)13)8(11)7(15)5-14/h6-7H,2-5H2,1H3,(H2-,12,13,14,15)/p+1/t6-,7?,10?/m1/s1
InChIKeyRRPPUINMPIABGV-AFKSGGFBSA-O
MW250.36 g/mol
LogP1.42
Rot. Bonds2

About (2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57272606) has the molecular formula C9H16NO3S2+ and a molecular weight of 250.36 g/mol. Its IUPAC name is (2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57272606
Molecular FormulaC9H16NO3S2+
Molecular Weight250.36 g/mol
Exact Mass250.06
IUPAC Name(2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(S)CS
InChIInChI=1S/C9H15NO3S2/c1-6-3-2-4-10(6,9(12)13)8(11)7(15)5-14/h6-7H,2-5H2,1H3,(H2-,12,13,14,15)/p+1/t6-,7?,10?/m1/s1
InChIKeyRRPPUINMPIABGV-AFKSGGFBSA-O
XLogP1.42
TPSA54.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.42
H-Bond Donors ≤ 53
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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Related Compounds

(2R)-4,4-difluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57053929
(2R)-2-methyl-1-(3,3,3-trifluoro-2-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57095693
(1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57118030
(2R)-4,4-difluoro-2-methyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57140333
(2R)-2-methyl-1-(4,4,4-trifluoro-3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57156894
(2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57261499
(1R,2R,4S)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57264426
(2R)-2-methyl-1-(2-sulfanylacetyl)pyrrolidin-1-ium-1-carboxylic acid
CID 53956221
(2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 54267962
(1S,2R)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 54267963
(1S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56607552
(2R)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 56628729

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57272606) is (2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(S)CS.
What is the InChIKey of (2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is RRPPUINMPIABGV-AFKSGGFBSA-O. The full InChI is InChI=1S/C9H15NO3S2/c1-6-3-2-4-10(6,9(12)13)8(11)7(15)5-14/h6-7H,2-5H2,1H3,(H2-,12,13,14,15)/p+1/t6-,7?,10?/m1/s1.
What are the key properties of (2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 250.36 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57272606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).