3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid

C12H20N2O3S — CID 80544782

IUPAC3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(CCN)C(=O)N1C(C(=O)O)CSC1C1CC1
InChIInChI=1S/C12H20N2O3S/c1-7(4-5-13)10(15)14-9(12(16)17)6-18-11(14)8-2-3-8/h7-9,11H,2-6,13H2,1H3,(H,16,17)
InChIKeySAHIEFVJOIPNPQ-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.74
Rot. Bonds5

About 3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid

3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 80544782) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID80544782
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(CCN)C(=O)N1C(C(=O)O)CSC1C1CC1
InChIInChI=1S/C12H20N2O3S/c1-7(4-5-13)10(15)14-9(12(16)17)6-18-11(14)8-2-3-8/h7-9,11H,2-6,13H2,1H3,(H,16,17)
InChIKeySAHIEFVJOIPNPQ-UHFFFAOYSA-N
XLogP0.74
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-3-(2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780355
3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 55237260
3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 104908494
2-cyclopropyl-3-(pentan-2-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791706
2-cyclopropyl-3-propan-2-yloxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 63782007
2-cyclopropyl-3-(2-propan-2-yloxyacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 112602179
2-cyclopropyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792239
2-cyclopropyl-3-(2-methylpropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792054
2-cyclopropyl-3-(hexan-2-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780480
3-[1-(aminomethyl)cyclobutanecarbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 115448562
3-(5-amino-2-methylpentanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 104685106
3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 80542987

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid (CID 80544782) is 3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid is CC(CCN)C(=O)N1C(C(=O)O)CSC1C1CC1.
What is the InChIKey of 3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SAHIEFVJOIPNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-7(4-5-13)10(15)14-9(12(16)17)6-18-11(14)8-2-3-8/h7-9,11H,2-6,13H2,1H3,(H,16,17).
What are the key properties of 3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 80544782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).