3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid

C12H20N2O3S2 — CID 104908494

IUPAC3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
SMILESCSCC[C@@H](N)C(=O)N1C(C(=O)O)CSC1C1CC1
InChIInChI=1S/C12H20N2O3S2/c1-18-5-4-8(13)10(15)14-9(12(16)17)6-19-11(14)7-2-3-7/h7-9,11H,2-6,13H2,1H3,(H,16,17)/t8-,9?,11?/m1/s1
InChIKeyBJNUIXBROBRRBW-FKTRJACZSA-N
MW304.44 g/mol
LogP0.83
Rot. Bonds6

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

3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 104908494) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID104908494
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC Name3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
SMILESCSCC[C@@H](N)C(=O)N1C(C(=O)O)CSC1C1CC1
InChIInChI=1S/C12H20N2O3S2/c1-18-5-4-8(13)10(15)14-9(12(16)17)6-19-11(14)7-2-3-7/h7-9,11H,2-6,13H2,1H3,(H,16,17)/t8-,9?,11?/m1/s1
InChIKeyBJNUIXBROBRRBW-FKTRJACZSA-N
XLogP0.83
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[(2S)-2-amino-4-methylpentanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 55237260
3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 80544782
2-cyclopropyl-3-(2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780355
2-cyclopropyl-3-(pentan-2-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791706
2-cyclopropyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792239
2-cyclopropyl-3-(hexan-2-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780480
3-[2-(1-aminocyclobutyl)acetyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 79853620
2-cyclopropyl-3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63779480
3-(2-amino-4-carboxybutanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 64890139
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 104907990
(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 81125404
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid (CID 104908494) is 3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid is CSCC[C@@H](N)C(=O)N1C(C(=O)O)CSC1C1CC1.
What is the InChIKey of 3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BJNUIXBROBRRBW-FKTRJACZSA-N. The full InChI is InChI=1S/C12H20N2O3S2/c1-18-5-4-8(13)10(15)14-9(12(16)17)6-19-11(14)7-2-3-7/h7-9,11H,2-6,13H2,1H3,(H,16,17)/t8-,9?,11?/m1/s1.
What are the key properties of 3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 304.44 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-4-methylsulfanylbutanoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 104908494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).