2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid

C11H18N2O2S2 — CID 106807442

IUPAC2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
SMILESCCC(CCCSc1nccs1)(NC)C(=O)O
InChIInChI=1S/C11H18N2O2S2/c1-3-11(12-2,9(14)15)5-4-7-16-10-13-6-8-17-10/h6,8,12H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyLLADUFKBURHOFA-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.47
Rot. Bonds8

About 2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid

2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid (PubChem CID 106807442) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
PubChem CID106807442
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC Name2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
SMILESCCC(CCCSc1nccs1)(NC)C(=O)O
InChIInChI=1S/C11H18N2O2S2/c1-3-11(12-2,9(14)15)5-4-7-16-10-13-6-8-17-10/h6,8,12H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyLLADUFKBURHOFA-UHFFFAOYSA-N
XLogP2.47
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[1-Carboxy-2-(1,3-thiazol-2-yl)ethyl]amino]-4-methylpentanoic acid
CID 20595999
(3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
CID 59947593
2-Amino-6-[[1-carboxy-1-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid
CID 68410801
2-[[2-Carboxy-2-(1,3-thiazol-2-yl)ethyl]amino]-4-methylpentanoic acid
CID 70071272
2-[[2-Methyl-1-(1,3-thiazol-2-yl)propan-2-yl]amino]acetic acid;propane
CID 144892398
2-(Methylamino)-2-(1,3-thiazol-2-yl)butanoic acid
CID 146243677
(2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole
CID 160877900
2-Amino-3-methylpentanoic acid;1,3-thiazole
CID 174503040
2-Methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)pentanoic acid
CID 54962871
(2S)-3-methyl-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 55175620
(2S,3S)-3-methyl-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 55175814
(2R)-4-methyl-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 55175816

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid?
The IUPAC name of 2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid (CID 106807442) is 2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid.
What is the SMILES notation for 2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid?
The canonical SMILES for 2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid is CCC(CCCSc1nccs1)(NC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid?
The InChIKey is LLADUFKBURHOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c1-3-11(12-2,9(14)15)5-4-7-16-10-13-6-8-17-10/h6,8,12H,3-5,7H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid?
2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid has a molecular weight of 274.41 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid is sourced from PubChem (CID 106807442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).