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

C11H16N2O3S2 — CID 43360903

IUPAC3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCc1nc(CSCC(=O)NC(C)CC(=O)O)cs1
InChIInChI=1S/C11H16N2O3S2/c1-7(3-11(15)16)12-10(14)6-17-4-9-5-18-8(2)13-9/h5,7H,3-4,6H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyJMFKWJIDCRLCKK-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.66
Rot. Bonds7

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

3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid (PubChem CID 43360903) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
PubChem CID43360903
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCc1nc(CSCC(=O)NC(C)CC(=O)O)cs1
InChIInChI=1S/C11H16N2O3S2/c1-7(3-11(15)16)12-10(14)6-17-4-9-5-18-8(2)13-9/h5,7H,3-4,6H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyJMFKWJIDCRLCKK-UHFFFAOYSA-N
XLogP1.66
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic 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-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 107832873
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 103801278
3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 119347689
(2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 107144770
ethyl 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]acetate
CID 47257401
N-[(2S)-6-methylheptan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 94069818
(2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107833982
N-(2-hydroxy-2-methylpropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 65110108
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetate
CID 7131479
3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]butanoic acid
CID 106036222
(2R)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79010693

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid (CID 43360903) is 3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid is Cc1nc(CSCC(=O)NC(C)CC(=O)O)cs1.
What is the InChIKey of 3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid?
The InChIKey is JMFKWJIDCRLCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-7(3-11(15)16)12-10(14)6-17-4-9-5-18-8(2)13-9/h5,7H,3-4,6H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid?
3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43360903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).