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

C12H18N2O3S2 — CID 43631009

IUPAC2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)CSCc1csc(C)n1)C(=O)O
InChIInChI=1S/C12H18N2O3S2/c1-3-4-10(12(16)17)14-11(15)7-18-5-9-6-19-8(2)13-9/h6,10H,3-5,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyFWWIEAVFRARZLR-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.05
Rot. Bonds8

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

2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid (PubChem CID 43631009) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid
PubChem CID43631009
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)CSCc1csc(C)n1)C(=O)O
InChIInChI=1S/C12H18N2O3S2/c1-3-4-10(12(16)17)14-11(15)7-18-5-9-6-19-8(2)13-9/h6,10H,3-5,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyFWWIEAVFRARZLR-UHFFFAOYSA-N
XLogP2.05
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 107144770
2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 43630580
(2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid
CID 107144606
3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43360903
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
(2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 107832873
(2S)-4-hydroxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 107822577
(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
CID 93252347
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 103801278
ethyl 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]acetate
CID 47257401
(2S)-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 120614967

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid (CID 43631009) is 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid is CCCC(NC(=O)CSCc1csc(C)n1)C(=O)O.
What is the InChIKey of 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid?
The InChIKey is FWWIEAVFRARZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-3-4-10(12(16)17)14-11(15)7-18-5-9-6-19-8(2)13-9/h6,10H,3-5,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid?
2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid has a molecular weight of 302.42 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 43631009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).