2-amino-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid

C9H14N2O2S2 — CID 63020992

IUPAC2-amino-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid
SMILESCc1ncc(CSCCC(N)C(=O)O)s1
InChIInChI=1S/C9H14N2O2S2/c1-6-11-4-7(15-6)5-14-3-2-8(10)9(12)13/h4,8H,2-3,5,10H2,1H3,(H,12,13)
InChIKeyFNBYKPNMKAPDSR-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.49
Rot. Bonds6

About 2-amino-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid

2-amino-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid (PubChem CID 63020992) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-amino-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid
PubChem CID63020992
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name2-amino-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid
SMILESCc1ncc(CSCCC(N)C(=O)O)s1
InChIInChI=1S/C9H14N2O2S2/c1-6-11-4-7(15-6)5-14-3-2-8(10)9(12)13/h4,8H,2-3,5,10H2,1H3,(H,12,13)
InChIKeyFNBYKPNMKAPDSR-UHFFFAOYSA-N
XLogP1.49
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.49
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-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid (CID 63020992) is 2-amino-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid is Cc1ncc(CSCCC(N)C(=O)O)s1.
What is the InChIKey of 2-amino-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid?
The InChIKey is FNBYKPNMKAPDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c1-6-11-4-7(15-6)5-14-3-2-8(10)9(12)13/h4,8H,2-3,5,10H2,1H3,(H,12,13).
What are the key properties of 2-amino-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid?
2-amino-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid has a molecular weight of 246.36 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 63020992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).