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

C9H15N3O3S2 — CID 170769940

IUPAC(2S)-2-amino-4-[2-(1,3-thiazol-2-yl)ethylsulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCc1nccs1)CC[C@H](N)C(=O)O
InChIInChI=1S/C9H15N3O3S2/c10-7(9(13)14)1-5-17(11,15)6-2-8-12-3-4-16-8/h3-4,7,11H,1-2,5-6,10H2,(H,13,14)/t7-,17?/m0/s1
InChIKeyUBUBJBHCUMJSLY-ISJKBYAMSA-N
MW277.37 g/mol
LogP0.53
Rot. Bonds7

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

(2S)-2-amino-4-[2-(1,3-thiazol-2-yl)ethylsulfonimidoyl]butanoic acid (PubChem CID 170769940) has the molecular formula C9H15N3O3S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-(1,3-thiazol-2-yl)ethylsulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[2-(1,3-thiazol-2-yl)ethylsulfonimidoyl]butanoic acid
PubChem CID170769940
Molecular FormulaC9H15N3O3S2
Molecular Weight277.37 g/mol
Exact Mass277.06
IUPAC Name(2S)-2-amino-4-[2-(1,3-thiazol-2-yl)ethylsulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCc1nccs1)CC[C@H](N)C(=O)O
InChIInChI=1S/C9H15N3O3S2/c10-7(9(13)14)1-5-17(11,15)6-2-8-12-3-4-16-8/h3-4,7,11H,1-2,5-6,10H2,(H,13,14)/t7-,17?/m0/s1
InChIKeyUBUBJBHCUMJSLY-ISJKBYAMSA-N
XLogP0.53
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-4-[2-(1,3-thiazol-2-yl)ethylsulfonimidoyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-(1,3-thiazol-2-yl)ethylsulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[2-(1,3-thiazol-2-yl)ethylsulfonimidoyl]butanoic acid (CID 170769940) is (2S)-2-amino-4-[2-(1,3-thiazol-2-yl)ethylsulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[2-(1,3-thiazol-2-yl)ethylsulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[2-(1,3-thiazol-2-yl)ethylsulfonimidoyl]butanoic acid is [H]N=S(=O)(CCc1nccs1)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[2-(1,3-thiazol-2-yl)ethylsulfonimidoyl]butanoic acid?
The InChIKey is UBUBJBHCUMJSLY-ISJKBYAMSA-N. The full InChI is InChI=1S/C9H15N3O3S2/c10-7(9(13)14)1-5-17(11,15)6-2-8-12-3-4-16-8/h3-4,7,11H,1-2,5-6,10H2,(H,13,14)/t7-,17?/m0/s1.
What are the key properties of (2S)-2-amino-4-[2-(1,3-thiazol-2-yl)ethylsulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[2-(1,3-thiazol-2-yl)ethylsulfonimidoyl]butanoic acid has a molecular weight of 277.37 g/mol, XLogP of 0.53, 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-(1,3-thiazol-2-yl)ethylsulfonimidoyl]butanoic acid is sourced from PubChem (CID 170769940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).