(5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid

C11H19NO3S — CID 22817845

IUPAC(5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid
SMILESCC[C@H](CS)C(=O)N1CC(C(=O)O)C[C@H]1C
InChIInChI=1S/C11H19NO3S/c1-3-8(6-16)10(13)12-5-9(11(14)15)4-7(12)2/h7-9,16H,3-6H2,1-2H3,(H,14,15)/t7-,8-,9?/m1/s1
InChIKeyBRMNZAKILKCXMG-ZAZKALAHSA-N
MW245.34 g/mol
LogP1.26
Rot. Bonds4

About (5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid

(5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 22817845) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is (5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID22817845
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name(5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid
SMILESCC[C@H](CS)C(=O)N1CC(C(=O)O)C[C@H]1C
InChIInChI=1S/C11H19NO3S/c1-3-8(6-16)10(13)12-5-9(11(14)15)4-7(12)2/h7-9,16H,3-6H2,1-2H3,(H,14,15)/t7-,8-,9?/m1/s1
InChIKeyBRMNZAKILKCXMG-ZAZKALAHSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid (CID 22817845) is (5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid is CC[C@H](CS)C(=O)N1CC(C(=O)O)C[C@H]1C.
What is the InChIKey of (5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BRMNZAKILKCXMG-ZAZKALAHSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-3-8(6-16)10(13)12-5-9(11(14)15)4-7(12)2/h7-9,16H,3-6H2,1-2H3,(H,14,15)/t7-,8-,9?/m1/s1.
What are the key properties of (5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid?
(5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 245.34 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22817845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).