(2S)-2-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylpentanoic acid

C11H19N3O4S — CID 79373361

IUPAC(2S)-2-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NS(=O)(=O)c1cn(CC)cn1)C(=O)O
InChIInChI=1S/C11H19N3O4S/c1-4-8(3)10(11(15)16)13-19(17,18)9-6-14(5-2)7-12-9/h6-8,10,13H,4-5H2,1-3H3,(H,15,16)/t8?,10-/m0/s1
InChIKeyPQIVPMYQMAGWMR-HTLJXXAVSA-N
MW289.36 g/mol
LogP0.68
Rot. Bonds7

About (2S)-2-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylpentanoic acid

(2S)-2-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 79373361) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is (2S)-2-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylpentanoic acid
PubChem CID79373361
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name(2S)-2-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NS(=O)(=O)c1cn(CC)cn1)C(=O)O
InChIInChI=1S/C11H19N3O4S/c1-4-8(3)10(11(15)16)13-19(17,18)9-6-14(5-2)7-12-9/h6-8,10,13H,4-5H2,1-3H3,(H,15,16)/t8?,10-/m0/s1
InChIKeyPQIVPMYQMAGWMR-HTLJXXAVSA-N
XLogP0.68
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyanoethyl)-1-ethylimidazole-4-sulfonamide
CID 79373993
N-(1-cyanopropyl)-1-ethylimidazole-4-sulfonamide
CID 79372678
N-[(1S)-1-cyclopropylethyl]-1-ethylimidazole-4-sulfonamide
CID 96566607
4-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylbutanoic acid
CID 81066185
1-ethyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide
CID 115672023
3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid
CID 79373798
2-ethyl-2-[(1-ethylimidazol-4-yl)sulfonylamino]butanoic acid
CID 79807174
3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid
CID 167921639
N-ethoxy-1-ethylimidazole-4-sulfonamide
CID 79372849
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
2-[[2-[(1-ethylimidazol-4-yl)sulfonylamino]acetyl]amino]acetic acid
CID 79373274
2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid
CID 62374949

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylpentanoic acid (CID 79373361) is (2S)-2-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylpentanoic acid is CCC(C)[C@H](NS(=O)(=O)c1cn(CC)cn1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is PQIVPMYQMAGWMR-HTLJXXAVSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-4-8(3)10(11(15)16)13-19(17,18)9-6-14(5-2)7-12-9/h6-8,10,13H,4-5H2,1-3H3,(H,15,16)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylpentanoic acid?
(2S)-2-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 289.36 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 79373361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).