4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid

C11H18N2O2S2 — CID 55144551

IUPAC4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid
SMILESCc1csc(SCCC(NC(C)C)C(=O)O)n1
InChIInChI=1S/C11H18N2O2S2/c1-7(2)12-9(10(14)15)4-5-16-11-13-8(3)6-17-11/h6-7,9,12H,4-5H2,1-3H3,(H,14,15)
InChIKeyAQCOSVOOHMHUAU-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.38
Rot. Bonds7

About 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid

4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid (PubChem CID 55144551) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid
PubChem CID55144551
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC Name4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid
SMILESCc1csc(SCCC(NC(C)C)C(=O)O)n1
InChIInChI=1S/C11H18N2O2S2/c1-7(2)12-9(10(14)15)4-5-16-11-13-8(3)6-17-11/h6-7,9,12H,4-5H2,1-3H3,(H,14,15)
InChIKeyAQCOSVOOHMHUAU-UHFFFAOYSA-N
XLogP2.38
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid (CID 55144551) is 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid is Cc1csc(SCCC(NC(C)C)C(=O)O)n1.
What is the InChIKey of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid?
The InChIKey is AQCOSVOOHMHUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c1-7(2)12-9(10(14)15)4-5-16-11-13-8(3)6-17-11/h6-7,9,12H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid?
4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid has a molecular weight of 274.41 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 55144551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).