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

C13H20N2O3S2 — CID 43170422

IUPAC3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
SMILESCc1nc(CSCCC(=O)NC(C(=O)O)C(C)C)cs1
InChIInChI=1S/C13H20N2O3S2/c1-8(2)12(13(17)18)15-11(16)4-5-19-6-10-7-20-9(3)14-10/h7-8,12H,4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyQLBCKHLKKIRSES-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.30
Rot. Bonds8

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

3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid (PubChem CID 43170422) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
PubChem CID43170422
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
SMILESCc1nc(CSCCC(=O)NC(C(=O)O)C(C)C)cs1
InChIInChI=1S/C13H20N2O3S2/c1-8(2)12(13(17)18)15-11(16)4-5-19-6-10-7-20-9(3)14-10/h7-8,12H,4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyQLBCKHLKKIRSES-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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

Ureidovaline
CID 9818282
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 39632677
2-Methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 65264056
(2S)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]-4-fluorobutanoic acid
CID 129559126
(2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
CID 134831719
(2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 134831720
(2S)-2-[[(4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 44464452
3-Methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119170492
2-[[4,4,4-Trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119224252
2-Methyl-3-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 121873912
4,4,4-Trifluoro-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 121878111
2-[[2-(2-Tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 121878186

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid (CID 43170422) is 3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid is Cc1nc(CSCCC(=O)NC(C(=O)O)C(C)C)cs1.
What is the InChIKey of 3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid?
The InChIKey is QLBCKHLKKIRSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-8(2)12(13(17)18)15-11(16)4-5-19-6-10-7-20-9(3)14-10/h7-8,12H,4-6H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid?
3-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 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid is sourced from PubChem (CID 43170422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).