3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid

C13H22N2O3S — CID 55237260

IUPAC3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)N1C(C(=O)O)CSC1C1CC1
InChIInChI=1S/C13H22N2O3S/c1-7(2)5-9(14)11(16)15-10(13(17)18)6-19-12(15)8-3-4-8/h7-10,12H,3-6,14H2,1-2H3,(H,17,18)/t9-,10?,12?/m0/s1
InChIKeyMRIGWOLRZXSASV-BMQDGWLCSA-N
MW286.40 g/mol
LogP1.12
Rot. Bonds5

About 3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid

3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 55237260) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID55237260
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)N1C(C(=O)O)CSC1C1CC1
InChIInChI=1S/C13H22N2O3S/c1-7(2)5-9(14)11(16)15-10(13(17)18)6-19-12(15)8-3-4-8/h7-10,12H,3-6,14H2,1-2H3,(H,17,18)/t9-,10?,12?/m0/s1
InChIKeyMRIGWOLRZXSASV-BMQDGWLCSA-N
XLogP1.12
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid with MolForge

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Related Compounds

3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 104908494
2-cyclopropyl-3-(2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780355
3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 80544782
2-cyclopropyl-3-(2-methylpropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792054
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-(hexan-2-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780480
2-cyclopropyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63779877
2-cyclopropyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792239
2-cyclopropyl-3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63779480
3-[cyclopentyl(ethyl)carbamoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 63782142

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid (CID 55237260) is 3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid is CC(C)C[C@H](N)C(=O)N1C(C(=O)O)CSC1C1CC1.
What is the InChIKey of 3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MRIGWOLRZXSASV-BMQDGWLCSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-7(2)5-9(14)11(16)15-10(13(17)18)6-19-12(15)8-3-4-8/h7-10,12H,3-6,14H2,1-2H3,(H,17,18)/t9-,10?,12?/m0/s1.
What are the key properties of 3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 55237260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).