(2S)-4,4-dimethoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

C11H19NO5S — CID 12821147

IUPAC(2S)-4,4-dimethoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCOC1(OC)C[C@@H](C(=O)O)N(C(=O)C(C)CS)C1
InChIInChI=1S/C11H19NO5S/c1-7(5-18)9(13)12-6-11(16-2,17-3)4-8(12)10(14)15/h7-8,18H,4-6H2,1-3H3,(H,14,15)/t7?,8-/m0/s1
InChIKeyHGJZUVHTFSPDPZ-MQWKRIRWSA-N
MW277.34 g/mol
LogP0.23
Rot. Bonds5

About (2S)-4,4-dimethoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

(2S)-4,4-dimethoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 12821147) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is (2S)-4,4-dimethoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4,4-dimethoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID12821147
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name(2S)-4,4-dimethoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCOC1(OC)C[C@@H](C(=O)O)N(C(=O)C(C)CS)C1
InChIInChI=1S/C11H19NO5S/c1-7(5-18)9(13)12-6-11(16-2,17-3)4-8(12)10(14)15/h7-8,18H,4-6H2,1-3H3,(H,14,15)/t7?,8-/m0/s1
InChIKeyHGJZUVHTFSPDPZ-MQWKRIRWSA-N
XLogP0.23
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-dimethoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4,4-dimethoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 12821147) is (2S)-4,4-dimethoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4,4-dimethoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4,4-dimethoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is COC1(OC)C[C@@H](C(=O)O)N(C(=O)C(C)CS)C1.
What is the InChIKey of (2S)-4,4-dimethoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HGJZUVHTFSPDPZ-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-7(5-18)9(13)12-6-11(16-2,17-3)4-8(12)10(14)15/h7-8,18H,4-6H2,1-3H3,(H,14,15)/t7?,8-/m0/s1.
What are the key properties of (2S)-4,4-dimethoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S)-4,4-dimethoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-dimethoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12821147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).