2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid

C13H20N2O3S2 — CID 79793366

IUPAC2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
SMILESCCC(C)(NC(=O)CCSCc1csc(C)n1)C(=O)O
InChIInChI=1S/C13H20N2O3S2/c1-4-13(3,12(17)18)15-11(16)5-6-19-7-10-8-20-9(2)14-10/h8H,4-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyOLNRUSSSJPMFGT-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.44
Rot. Bonds8

About 2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid

2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid (PubChem CID 79793366) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
PubChem CID79793366
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
SMILESCCC(C)(NC(=O)CCSCc1csc(C)n1)C(=O)O
InChIInChI=1S/C13H20N2O3S2/c1-4-13(3,12(17)18)15-11(16)5-6-19-7-10-8-20-9(2)14-10/h8H,4-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyOLNRUSSSJPMFGT-UHFFFAOYSA-N
XLogP2.44
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid
CID 107144606
3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid
CID 65215659
(2R)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79010693
ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate
CID 60811261
ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 112725057
N-(2-amino-2-oxoethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 63904964
N-cyclopentyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16908989
N-[(2S)-6-methylheptan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 94069818
N-(1-hydroxy-3-methylpentan-3-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 103946296
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 104630238
methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate
CID 103957888
N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 107299981

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid (CID 79793366) is 2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid is CCC(C)(NC(=O)CCSCc1csc(C)n1)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid?
The InChIKey is OLNRUSSSJPMFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-4-13(3,12(17)18)15-11(16)5-6-19-7-10-8-20-9(2)14-10/h8H,4-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid?
2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid has a molecular weight of 316.45 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid is sourced from PubChem (CID 79793366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).