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

C10H16N2O2S2 — CID 60929744

IUPAC2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
SMILESCCc1nc(CSCCC(N)C(=O)O)cs1
InChIInChI=1S/C10H16N2O2S2/c1-2-9-12-7(6-16-9)5-15-4-3-8(11)10(13)14/h6,8H,2-5,11H2,1H3,(H,13,14)
InChIKeyJEEOXXYALMGKIV-UHFFFAOYSA-N
MW260.38 g/mol
LogP1.74
Rot. Bonds7

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

2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid (PubChem CID 60929744) has the molecular formula C10H16N2O2S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
PubChem CID60929744
Molecular FormulaC10H16N2O2S2
Molecular Weight260.38 g/mol
Exact Mass260.07
IUPAC Name2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
SMILESCCc1nc(CSCCC(N)C(=O)O)cs1
InChIInChI=1S/C10H16N2O2S2/c1-2-9-12-7(6-16-9)5-15-4-3-8(11)10(13)14/h6,8H,2-5,11H2,1H3,(H,13,14)
InChIKeyJEEOXXYALMGKIV-UHFFFAOYSA-N
XLogP1.74
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid (CID 60929744) is 2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid is CCc1nc(CSCCC(N)C(=O)O)cs1.
What is the InChIKey of 2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid?
The InChIKey is JEEOXXYALMGKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S2/c1-2-9-12-7(6-16-9)5-15-4-3-8(11)10(13)14/h6,8H,2-5,11H2,1H3,(H,13,14).
What are the key properties of 2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid?
2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid has a molecular weight of 260.38 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 60929744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).