(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid

C15H19NO4S — CID 14103031

IUPAC(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4S/c1-10(9-21)14(17)16-8-12(7-13(16)15(18)19)20-11-5-3-2-4-6-11/h2-6,10,12-13,21H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1
InChIKeyQALMRYIDCZMLMY-WXHSDQCUSA-N
MW309.39 g/mol
LogP1.69
Rot. Bonds5

About (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid (PubChem CID 14103031) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid
PubChem CID14103031
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4S/c1-10(9-21)14(17)16-8-12(7-13(16)15(18)19)20-11-5-3-2-4-6-11/h2-6,10,12-13,21H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1
InChIKeyQALMRYIDCZMLMY-WXHSDQCUSA-N
XLogP1.69
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.69
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,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid (CID 14103031) is (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid is C[C@H](CS)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid?
The InChIKey is QALMRYIDCZMLMY-WXHSDQCUSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10(9-21)14(17)16-8-12(7-13(16)15(18)19)20-11-5-3-2-4-6-11/h2-6,10,12-13,21H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14103031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).