(4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid

C16H31NO2S — CID 174164554

IUPAC(4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCCC(CCCC)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C16H31NO2S/c1-3-5-7-8-9-11-14(10-6-4-2)17-13-20-12-15(17)16(18)19/h14-15H,3-13H2,1-2H3,(H,18,19)/t14?,15-/m0/s1
InChIKeySWIMERGDCJZUMA-LOACHALJSA-N
MW301.50 g/mol
LogP4.37
Rot. Bonds11

About (4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid

(4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 174164554) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is (4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID174164554
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Name(4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCCC(CCCC)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C16H31NO2S/c1-3-5-7-8-9-11-14(10-6-4-2)17-13-20-12-15(17)16(18)19/h14-15H,3-13H2,1-2H3,(H,18,19)/t14?,15-/m0/s1
InChIKeySWIMERGDCJZUMA-LOACHALJSA-N
XLogP4.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid (CID 174164554) is (4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid is CCCCCCCC(CCCC)N1CSC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SWIMERGDCJZUMA-LOACHALJSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-3-5-7-8-9-11-14(10-6-4-2)17-13-20-12-15(17)16(18)19/h14-15H,3-13H2,1-2H3,(H,18,19)/t14?,15-/m0/s1.
What are the key properties of (4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 301.50 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 174164554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).