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

C9H15N3O3S — CID 60929999

IUPAC2-amino-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoic acid
SMILESCCc1nnc(CSCCC(N)C(=O)O)o1
InChIInChI=1S/C9H15N3O3S/c1-2-7-11-12-8(15-7)5-16-4-3-6(10)9(13)14/h6H,2-5,10H2,1H3,(H,13,14)
InChIKeyCMCDNIJYCGSKQS-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.67
Rot. Bonds7

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

2-amino-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoic acid (PubChem CID 60929999) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-amino-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoic acid
PubChem CID60929999
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name2-amino-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoic acid
SMILESCCc1nnc(CSCCC(N)C(=O)O)o1
InChIInChI=1S/C9H15N3O3S/c1-2-7-11-12-8(15-7)5-16-4-3-6(10)9(13)14/h6H,2-5,10H2,1H3,(H,13,14)
InChIKeyCMCDNIJYCGSKQS-UHFFFAOYSA-N
XLogP0.67
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoic acid with MolForge

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Related Compounds

2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 54933433
2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 60929744
2-amino-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid
CID 63033819
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid
CID 107043231
2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid
CID 60929875
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248
(2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 107773398
2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid
CID 60929998
(2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine
CID 157213909
2-amino-4-(ethoxymethylsulfanyl)butanoic acid
CID 65369194
bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid
CID 87886710

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoic acid (CID 60929999) is 2-amino-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoic acid is CCc1nnc(CSCCC(N)C(=O)O)o1.
What is the InChIKey of 2-amino-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoic acid?
The InChIKey is CMCDNIJYCGSKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-2-7-11-12-8(15-7)5-16-4-3-6(10)9(13)14/h6H,2-5,10H2,1H3,(H,13,14).
What are the key properties of 2-amino-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoic acid?
2-amino-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoic acid has a molecular weight of 245.30 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 60929999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).