(2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid

C9H15N3O3S — CID 107773392

IUPAC(2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
SMILESCC(C)c1noc(CSC[C@@H](N)C(=O)O)n1
InChIInChI=1S/C9H15N3O3S/c1-5(2)8-11-7(15-12-8)4-16-3-6(10)9(13)14/h5-6H,3-4,10H2,1-2H3,(H,13,14)/t6-/m1/s1
InChIKeyIRNIHUWJBHENIQ-ZCFIWIBFSA-N
MW245.30 g/mol
LogP0.84
Rot. Bonds6

About (2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid

(2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid (PubChem CID 107773392) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is (2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
PubChem CID107773392
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name(2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
SMILESCC(C)c1noc(CSC[C@@H](N)C(=O)O)n1
InChIInChI=1S/C9H15N3O3S/c1-5(2)8-11-7(15-12-8)4-16-3-6(10)9(13)14/h5-6H,3-4,10H2,1-2H3,(H,13,14)/t6-/m1/s1
InChIKeyIRNIHUWJBHENIQ-ZCFIWIBFSA-N
XLogP0.84
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 107773398
2-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol
CID 66103555
(2R)-2-amino-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 61142370
(2S)-2-amino-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
CID 107773128
2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 54933433
2-amino-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385560
3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol
CID 66114960
2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385553
(2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 61141918
(2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 107773667
2-amino-3-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]propanoic acid
CID 116734975
(2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid
CID 107773582

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid (CID 107773392) is (2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid is CC(C)c1noc(CSC[C@@H](N)C(=O)O)n1.
What is the InChIKey of (2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The InChIKey is IRNIHUWJBHENIQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-5(2)8-11-7(15-12-8)4-16-3-6(10)9(13)14/h5-6H,3-4,10H2,1-2H3,(H,13,14)/t6-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
(2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid has a molecular weight of 245.30 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107773392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).