(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid

C16H21NO4S — CID 14036321

IUPAC(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H21NO4S/c1-11(10-22)15(18)17-8-13(7-14(17)16(19)20)21-9-12-5-3-2-4-6-12/h2-6,11,13-14,22H,7-10H2,1H3,(H,19,20)/t11?,13-,14+/m1/s1
InChIKeyBFBWLUZWZHHCIC-WLPIGLKUSA-N
MW323.41 g/mol
LogP1.82
Rot. Bonds6

About (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid (PubChem CID 14036321) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid
PubChem CID14036321
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H21NO4S/c1-11(10-22)15(18)17-8-13(7-14(17)16(19)20)21-9-12-5-3-2-4-6-12/h2-6,11,13-14,22H,7-10H2,1H3,(H,19,20)/t11?,13-,14+/m1/s1
InChIKeyBFBWLUZWZHHCIC-WLPIGLKUSA-N
XLogP1.82
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.82
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,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid (CID 14036321) is (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid is CC(CS)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The InChIKey is BFBWLUZWZHHCIC-WLPIGLKUSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-11(10-22)15(18)17-8-13(7-14(17)16(19)20)21-9-12-5-3-2-4-6-12/h2-6,11,13-14,22H,7-10H2,1H3,(H,19,20)/t11?,13-,14+/m1/s1.
What are the key properties of (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid has a molecular weight of 323.41 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14036321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).