(2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid

C11H19N3O4S — CID 174245890

IUPAC(2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCc1c(C)noc1C)CC[C@H](N)C(=O)O
InChIInChI=1S/C11H19N3O4S/c1-7-9(8(2)18-14-7)3-5-19(13,17)6-4-10(12)11(15)16/h10,13H,3-6,12H2,1-2H3,(H,15,16)/t10-,19?/m0/s1
InChIKeyIPEYQMIGVFVVCR-IHBJSSOOSA-N
MW289.36 g/mol
LogP0.68
Rot. Bonds7

About (2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid

(2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid (PubChem CID 174245890) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid
PubChem CID174245890
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name(2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCc1c(C)noc1C)CC[C@H](N)C(=O)O
InChIInChI=1S/C11H19N3O4S/c1-7-9(8(2)18-14-7)3-5-19(13,17)6-4-10(12)11(15)16/h10,13H,3-6,12H2,1-2H3,(H,15,16)/t10-,19?/m0/s1
InChIKeyIPEYQMIGVFVVCR-IHBJSSOOSA-N
XLogP0.68
TPSA130.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid (CID 174245890) is (2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid is [H]N=S(=O)(CCc1c(C)noc1C)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid?
The InChIKey is IPEYQMIGVFVVCR-IHBJSSOOSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-7-9(8(2)18-14-7)3-5-19(13,17)6-4-10(12)11(15)16/h10,13H,3-6,12H2,1-2H3,(H,15,16)/t10-,19?/m0/s1.
What are the key properties of (2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid has a molecular weight of 289.36 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid is sourced from PubChem (CID 174245890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).