2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid

C8H12N2O3S — CID 60929875

IUPAC2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid
SMILESNC(CCSCc1ccno1)C(=O)O
InChIInChI=1S/C8H12N2O3S/c9-7(8(11)12)2-4-14-5-6-1-3-10-13-6/h1,3,7H,2,4-5,9H2,(H,11,12)
InChIKeyPRRABSWKXVHMFX-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.71
Rot. Bonds6

About 2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid

2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid (PubChem CID 60929875) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid
PubChem CID60929875
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid
SMILESNC(CCSCc1ccno1)C(=O)O
InChIInChI=1S/C8H12N2O3S/c9-7(8(11)12)2-4-14-5-6-1-3-10-13-6/h1,3,7H,2,4-5,9H2,(H,11,12)
InChIKeyPRRABSWKXVHMFX-UHFFFAOYSA-N
XLogP0.71
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.71
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-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid?
The IUPAC name of 2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid (CID 60929875) is 2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for 2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid is NC(CCSCc1ccno1)C(=O)O.
What is the InChIKey of 2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid?
The InChIKey is PRRABSWKXVHMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c9-7(8(11)12)2-4-14-5-6-1-3-10-13-6/h1,3,7H,2,4-5,9H2,(H,11,12).
What are the key properties of 2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid?
2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid has a molecular weight of 216.26 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 60929875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).