(2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

C10H17N3O4S2 — CID 104906609

IUPAC(2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1cn(C)c(C)n1)C(=O)O
InChIInChI=1S/C10H17N3O4S2/c1-7-11-9(6-13(7)2)19(16,17)12-8(10(14)15)4-5-18-3/h6,8,12H,4-5H2,1-3H3,(H,14,15)/t8-/m1/s1
InChIKeyRCECQBGMUSXHSG-MRVPVSSYSA-N
MW307.40 g/mol
LogP0.21
Rot. Bonds7

About (2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104906609) has the molecular formula C10H17N3O4S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is (2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID104906609
Molecular FormulaC10H17N3O4S2
Molecular Weight307.40 g/mol
Exact Mass307.07
IUPAC Name(2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1cn(C)c(C)n1)C(=O)O
InChIInChI=1S/C10H17N3O4S2/c1-7-11-9(6-13(7)2)19(16,17)12-8(10(14)15)4-5-18-3/h6,8,12H,4-5H2,1-3H3,(H,14,15)/t8-/m1/s1
InChIKeyRCECQBGMUSXHSG-MRVPVSSYSA-N
XLogP0.21
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-oxopentanoic acid
CID 62062966
(2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid
CID 78984885
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid
CID 62675545
2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43294298
(2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylbutanoic acid
CID 79011211
(2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 106139080
2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43245083
2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid
CID 136533079
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 66167715
2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]pentanethioamide
CID 62061405
2-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanoic acid
CID 55030199
(2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid
CID 103862437

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 104906609) is (2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NS(=O)(=O)c1cn(C)c(C)n1)C(=O)O.
What is the InChIKey of (2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is RCECQBGMUSXHSG-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17N3O4S2/c1-7-11-9(6-13(7)2)19(16,17)12-8(10(14)15)4-5-18-3/h6,8,12H,4-5H2,1-3H3,(H,14,15)/t8-/m1/s1.
What are the key properties of (2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 307.40 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).