(2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C11H21N2O3S+ — CID 57001837

IUPAC(2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CS)CCN
InChIInChI=1S/C11H20N2O3S/c1-8-3-2-6-13(8,11(15)16)10(14)9(7-17)4-5-12/h8-9H,2-7,12H2,1H3,(H-,15,16,17)/p+1/t8-,9?,13?/m1/s1
InChIKeyVDBOHJNTNGFDFO-BGQFSCJGSA-O
MW261.37 g/mol
LogP1.08
Rot. Bonds4

About (2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57001837) has the molecular formula C11H21N2O3S+ and a molecular weight of 261.37 g/mol. Its IUPAC name is (2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57001837
Molecular FormulaC11H21N2O3S+
Molecular Weight261.37 g/mol
Exact Mass261.13
IUPAC Name(2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CS)CCN
InChIInChI=1S/C11H20N2O3S/c1-8-3-2-6-13(8,11(15)16)10(14)9(7-17)4-5-12/h8-9H,2-7,12H2,1H3,(H-,15,16,17)/p+1/t8-,9?,13?/m1/s1
InChIKeyVDBOHJNTNGFDFO-BGQFSCJGSA-O
XLogP1.08
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.08
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)-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
(2R)-1-(4-aminobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57019078
(2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57038368
(2R)-1-[2-(acetylsulfanylmethyl)-4-(butylamino)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57046220
(2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57052487
(2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57073984
(2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57085924
(1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57100579
(1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57128292

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57001837) is (2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CS)CCN.
What is the InChIKey of (2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is VDBOHJNTNGFDFO-BGQFSCJGSA-O. The full InChI is InChI=1S/C11H20N2O3S/c1-8-3-2-6-13(8,11(15)16)10(14)9(7-17)4-5-12/h8-9H,2-7,12H2,1H3,(H-,15,16,17)/p+1/t8-,9?,13?/m1/s1.
What are the key properties of (2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57001837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).