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

C14H17N3O3S — CID 106443604

IUPAC(2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
SMILESCC(C)(SCc1nc(-c2ccccc2)no1)[C@@H](N)C(=O)O
InChIInChI=1S/C14H17N3O3S/c1-14(2,11(15)13(18)19)21-8-10-16-12(17-20-10)9-6-4-3-5-7-9/h3-7,11H,8,15H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyHGARSBYHGWZQTH-NSHDSACASA-N
MW307.38 g/mol
LogP2.16
Rot. Bonds6

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

(2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid (PubChem CID 106443604) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
PubChem CID106443604
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name(2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
SMILESCC(C)(SCc1nc(-c2ccccc2)no1)[C@@H](N)C(=O)O
InChIInChI=1S/C14H17N3O3S/c1-14(2,11(15)13(18)19)21-8-10-16-12(17-20-10)9-6-4-3-5-7-9/h3-7,11H,8,15H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyHGARSBYHGWZQTH-NSHDSACASA-N
XLogP2.16
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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-amino-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 83624712
(2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 106443200
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
(2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid
CID 106443025
2-amino-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385560
2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 174569483
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385553
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
CID 8857809
3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol
CID 79681915

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid (CID 106443604) is (2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid is CC(C)(SCc1nc(-c2ccccc2)no1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid?
The InChIKey is HGARSBYHGWZQTH-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-14(2,11(15)13(18)19)21-8-10-16-12(17-20-10)9-6-4-3-5-7-9/h3-7,11H,8,15H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid?
(2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid has a molecular weight of 307.38 g/mol, XLogP of 2.16, 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-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 106443604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).