(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid

C14H19NO3S2 — CID 88747234

IUPAC(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1CC(Cc2ccsc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H19NO3S2/c1-9(7-19)13(16)15-6-11(5-12(15)14(17)18)4-10-2-3-20-8-10/h2-3,8-9,11-12,19H,4-7H2,1H3,(H,17,18)/t9?,11?,12-/m0/s1
InChIKeyGBXVQDXNMLMXEN-NHNAUAITSA-N
MW313.44 g/mol
LogP2.16
Rot. Bonds5

About (2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 88747234) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID88747234
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1CC(Cc2ccsc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H19NO3S2/c1-9(7-19)13(16)15-6-11(5-12(15)14(17)18)4-10-2-3-20-8-10/h2-3,8-9,11-12,19H,4-7H2,1H3,(H,17,18)/t9?,11?,12-/m0/s1
InChIKeyGBXVQDXNMLMXEN-NHNAUAITSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid (CID 88747234) is (2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid is CC(CS)C(=O)N1CC(Cc2ccsc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GBXVQDXNMLMXEN-NHNAUAITSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-9(7-19)13(16)15-6-11(5-12(15)14(17)18)4-10-2-3-20-8-10/h2-3,8-9,11-12,19H,4-7H2,1H3,(H,17,18)/t9?,11?,12-/m0/s1.
What are the key properties of (2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 313.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88747234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).