(2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid

C8H13N3O3S — CID 106443025

IUPAC(2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid
SMILESCC(C)(SCc1ncno1)[C@@H](N)C(=O)O
InChIInChI=1S/C8H13N3O3S/c1-8(2,6(9)7(12)13)15-3-5-10-4-11-14-5/h4,6H,3,9H2,1-2H3,(H,12,13)/t6-/m0/s1
InChIKeyJEDDJDQRMHDFTA-LURJTMIESA-N
MW231.28 g/mol
LogP0.49
Rot. Bonds5

About (2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid

(2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid (PubChem CID 106443025) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid
PubChem CID106443025
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name(2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid
SMILESCC(C)(SCc1ncno1)[C@@H](N)C(=O)O
InChIInChI=1S/C8H13N3O3S/c1-8(2,6(9)7(12)13)15-3-5-10-4-11-14-5/h4,6H,3,9H2,1-2H3,(H,12,13)/t6-/m0/s1
InChIKeyJEDDJDQRMHDFTA-LURJTMIESA-N
XLogP0.49
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-3-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 106442211
(2S)-2-amino-3-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 106443013
2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid
CID 105353197
(2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 106443604
(2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443261
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
(2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid
CID 106443914
(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
CID 106442450
(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid
CID 106443701
(2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443279
(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443175
(2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443373

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid (CID 106443025) is (2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid is CC(C)(SCc1ncno1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid?
The InChIKey is JEDDJDQRMHDFTA-LURJTMIESA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-8(2,6(9)7(12)13)15-3-5-10-4-11-14-5/h4,6H,3,9H2,1-2H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid?
(2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid has a molecular weight of 231.28 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 106443025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).