(2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid

C7H11N3O4S — CID 90428299

IUPAC(2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
SMILESCS(=O)(=O)n1cncc1C[C@H](N)C(=O)O
InChIInChI=1S/C7H11N3O4S/c1-15(13,14)10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyVVEIBWVFEVSBEA-LURJTMIESA-N
MW233.25 g/mol
LogP-1.35
Rot. Bonds4

About (2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid

(2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid (PubChem CID 90428299) has the molecular formula C7H11N3O4S and a molecular weight of 233.25 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
PubChem CID90428299
Molecular FormulaC7H11N3O4S
Molecular Weight233.25 g/mol
Exact Mass233.05
IUPAC Name(2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
SMILESCS(=O)(=O)n1cncc1C[C@H](N)C(=O)O
InChIInChI=1S/C7H11N3O4S/c1-15(13,14)10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyVVEIBWVFEVSBEA-LURJTMIESA-N
XLogP-1.35
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
CID 90428298
(2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid
CID 174438155
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
(2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid
CID 69387154
2-(3-methylsulfonylimidazol-4-yl)acetic acid
CID 83881806
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593
(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one
CID 59371796
(2S)-2-amino-3-(3-thiophen-2-ylimidazol-4-yl)propanoic acid
CID 69076731
methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 57362515
(2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 86289070
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride
CID 57324363

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid (CID 90428299) is (2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid is CS(=O)(=O)n1cncc1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid?
The InChIKey is VVEIBWVFEVSBEA-LURJTMIESA-N. The full InChI is InChI=1S/C7H11N3O4S/c1-15(13,14)10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid?
(2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid has a molecular weight of 233.25 g/mol, XLogP of -1.35, 4 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-methylsulfonylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 90428299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).