(2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid

C7H11N3O4S — CID 78989396

IUPAC(2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)c1cn(C)cn1)C(=O)O
InChIInChI=1S/C7H11N3O4S/c1-5(7(11)12)9-15(13,14)6-3-10(2)4-8-6/h3-5,9H,1-2H3,(H,11,12)/t5-/m0/s1
InChIKeyPNSJXFZZKAHQKX-YFKPBYRVSA-N
MW233.25 g/mol
LogP-0.83
Rot. Bonds4

About (2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid

(2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid (PubChem CID 78989396) has the molecular formula C7H11N3O4S and a molecular weight of 233.25 g/mol. Its IUPAC name is (2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
PubChem CID78989396
Molecular FormulaC7H11N3O4S
Molecular Weight233.25 g/mol
Exact Mass233.05
IUPAC Name(2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)c1cn(C)cn1)C(=O)O
InChIInChI=1S/C7H11N3O4S/c1-5(7(11)12)9-15(13,14)6-3-10(2)4-8-6/h3-5,9H,1-2H3,(H,11,12)/t5-/m0/s1
InChIKeyPNSJXFZZKAHQKX-YFKPBYRVSA-N
XLogP-0.83
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid
CID 62374949
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylimidazole-4-sulfonamide
CID 79256266
2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62675882
N-[1-(3,5-dimethylphenyl)ethyl]-1-methylimidazole-4-sulfonamide
CID 138041253
1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide
CID 115662679
3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62374275
4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid
CID 107474612
2-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62062312
(2S)-2-(pyridin-2-ylsulfonylamino)propanoic acid
CID 122069786
N-(2,3-dihydroxypropyl)-1-methylimidazole-4-sulfonamide
CID 66175851
1-methyl-N-[(1R)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]imidazole-4-sulfonamide
CID 125447722
N-[1-(2-aminophenyl)ethyl]-1-methylimidazole-4-sulfonamide
CID 55068231

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid (CID 78989396) is (2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid is C[C@H](NS(=O)(=O)c1cn(C)cn1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The InChIKey is PNSJXFZZKAHQKX-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11N3O4S/c1-5(7(11)12)9-15(13,14)6-3-10(2)4-8-6/h3-5,9H,1-2H3,(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
(2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid has a molecular weight of 233.25 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 78989396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).