3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid

C13H24N2O3S — CID 55004481

IUPAC3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCN(C(=O)N1CSCC1C(=O)O)C(C)CC
InChIInChI=1S/C13H24N2O3S/c1-4-6-7-14(10(3)5-2)13(18)15-9-19-8-11(15)12(16)17/h10-11H,4-9H2,1-3H3,(H,16,17)
InChIKeyGAAQTDCIHQACCA-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.47
Rot. Bonds6

About 3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid

3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 55004481) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID55004481
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCN(C(=O)N1CSCC1C(=O)O)C(C)CC
InChIInChI=1S/C13H24N2O3S/c1-4-6-7-14(10(3)5-2)13(18)15-9-19-8-11(15)12(16)17/h10-11H,4-9H2,1-3H3,(H,16,17)
InChIKeyGAAQTDCIHQACCA-UHFFFAOYSA-N
XLogP2.47
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 55003449
(4R)-3-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 54995462
(4R)-3-[methyl(2-methylbutyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61198921
3-[ethyl(2-ethylbutyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61437582
3-(2-ethylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 24702600
3-(2-amino-3-methylpentanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61157451
(4R)-3-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 104864060
(4R)-3-[cyclopropyl(2-methylpropyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 55001025
(4R)-3-[cyclohexyl(ethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61189978
(4R)-3-[methyl(2-methylsulfonylethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 79864242
4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904966
3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 80542987

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 55004481) is 3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid is CCCCN(C(=O)N1CSCC1C(=O)O)C(C)CC.
What is the InChIKey of 3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GAAQTDCIHQACCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-4-6-7-14(10(3)5-2)13(18)15-9-19-8-11(15)12(16)17/h10-11H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 288.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 55004481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).