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

C12H15N3O3S2 — CID 106442400

IUPAC(2R)-2-amino-3-methyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
SMILESCC(C)(SCc1noc(-c2cccs2)n1)[C@H](N)C(=O)O
InChIInChI=1S/C12H15N3O3S2/c1-12(2,9(13)11(16)17)20-6-8-14-10(18-15-8)7-4-3-5-19-7/h3-5,9H,6,13H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyYLHJJZJEPQNIDT-SECBINFHSA-N
MW313.40 g/mol
LogP2.22
Rot. Bonds6

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

(2R)-2-amino-3-methyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid (PubChem CID 106442400) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
PubChem CID106442400
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name(2R)-2-amino-3-methyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
SMILESCC(C)(SCc1noc(-c2cccs2)n1)[C@H](N)C(=O)O
InChIInChI=1S/C12H15N3O3S2/c1-12(2,9(13)11(16)17)20-6-8-14-10(18-15-8)7-4-3-5-19-7/h3-5,9H,6,13H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyYLHJJZJEPQNIDT-SECBINFHSA-N
XLogP2.22
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid
CID 106442416
(2R)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]propanoic acid
CID 104875390
2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]pentanoic acid
CID 43631483
2,2-dimethyl-1-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 61326280
3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
CID 79791998
(2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 106443604
(2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 106443200
3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 37326413
3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid
CID 60833768
1-[1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]ethanamine
CID 63594663
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
2-methyl-2-[methyl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propan-1-ol
CID 115638239

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid?
The IUPAC name of (2R)-2-amino-3-methyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid (CID 106442400) is (2R)-2-amino-3-methyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for (2R)-2-amino-3-methyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for (2R)-2-amino-3-methyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid is CC(C)(SCc1noc(-c2cccs2)n1)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-methyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid?
The InChIKey is YLHJJZJEPQNIDT-SECBINFHSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-12(2,9(13)11(16)17)20-6-8-14-10(18-15-8)7-4-3-5-19-7/h3-5,9H,6,13H2,1-2H3,(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-2-amino-3-methyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid?
(2R)-2-amino-3-methyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid has a molecular weight of 313.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 106442400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).