(2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid

C13H20N2O3S2 — CID 107144770

IUPAC(2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CSCc1csc(C)n1)C(=O)O
InChIInChI=1S/C13H20N2O3S2/c1-3-4-5-11(13(17)18)15-12(16)8-19-6-10-7-20-9(2)14-10/h7,11H,3-6,8H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyHKGLYHHIJWCCQH-NSHDSACASA-N
MW316.45 g/mol
LogP2.44
Rot. Bonds9

About (2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid

(2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid (PubChem CID 107144770) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid
PubChem CID107144770
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name(2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CSCc1csc(C)n1)C(=O)O
InChIInChI=1S/C13H20N2O3S2/c1-3-4-5-11(13(17)18)15-12(16)8-19-6-10-7-20-9(2)14-10/h7,11H,3-6,8H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyHKGLYHHIJWCCQH-NSHDSACASA-N
XLogP2.44
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
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

Analyze (2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid with MolForge

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Related Compounds

2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid
CID 43631009
(2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid
CID 107144606
(2S)-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 120614967
3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43360903
2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 43630580
(2S)-2-[[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 120615238
(2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid
CID 106038811
4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 62478952
(2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107833982
2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903
(2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 107832873

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid (CID 107144770) is (2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)CSCc1csc(C)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid?
The InChIKey is HKGLYHHIJWCCQH-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-3-4-5-11(13(17)18)15-12(16)8-19-6-10-7-20-9(2)14-10/h7,11H,3-6,8H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid?
(2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid has a molecular weight of 316.45 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 107144770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).