(4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C16H21NO3S2 — CID 18397272

IUPAC(4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SCN(C(=O)[C@@H](CS)Cc2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C16H21NO3S2/c1-16(2)13(15(19)20)17(10-22-16)14(18)12(9-21)8-11-6-4-3-5-7-11/h3-7,12-13,21H,8-10H2,1-2H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyDBAXHUJPNUIUCI-OLZOCXBDSA-N
MW339.48 g/mol
LogP2.54
Rot. Bonds5

About (4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 18397272) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID18397272
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name(4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SCN(C(=O)[C@@H](CS)Cc2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C16H21NO3S2/c1-16(2)13(15(19)20)17(10-22-16)14(18)12(9-21)8-11-6-4-3-5-7-11/h3-7,12-13,21H,8-10H2,1-2H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyDBAXHUJPNUIUCI-OLZOCXBDSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.54
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 (4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 18397272) is (4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC1(C)SCN(C(=O)[C@@H](CS)Cc2ccccc2)[C@H]1C(=O)O.
What is the InChIKey of (4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DBAXHUJPNUIUCI-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-16(2)13(15(19)20)17(10-22-16)14(18)12(9-21)8-11-6-4-3-5-7-11/h3-7,12-13,21H,8-10H2,1-2H3,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 339.48 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 18397272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).