(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid

C14H17NO3S2 — CID 12915615

IUPAC(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O
InChIInChI=1S/C14H17NO3S2/c1-9(7-19)12(16)15-11(14(17)18)8-20-13(15)10-5-3-2-4-6-10/h2-6,9,11,13,19H,7-8H2,1H3,(H,17,18)/t9-,11+,13?/m1/s1
InChIKeyBYHQPGLVHQUGQT-PPHWZAGGSA-N
MW311.43 g/mol
LogP2.28
Rot. Bonds4

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

(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12915615) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID12915615
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O
InChIInChI=1S/C14H17NO3S2/c1-9(7-19)12(16)15-11(14(17)18)8-20-13(15)10-5-3-2-4-6-10/h2-6,9,11,13,19H,7-8H2,1H3,(H,17,18)/t9-,11+,13?/m1/s1
InChIKeyBYHQPGLVHQUGQT-PPHWZAGGSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.28
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 (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid (CID 12915615) is (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid is C[C@H](CS)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BYHQPGLVHQUGQT-PPHWZAGGSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-9(7-19)12(16)15-11(14(17)18)8-20-13(15)10-5-3-2-4-6-10/h2-6,9,11,13,19H,7-8H2,1H3,(H,17,18)/t9-,11+,13?/m1/s1.
What are the key properties of (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 311.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12915615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).