(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid

C11H19N3O4S — CID 63856584

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid
SMILESCC(C)CCS(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H19N3O4S/c1-8(2)3-4-19(17,18)14-10(11(15)16)5-9-6-12-7-13-9/h6-8,10,14H,3-5H2,1-2H3,(H,12,13)(H,15,16)/t10-/m0/s1
InChIKeyYSZYWEMJYBDOHY-JTQLQIEISA-N
MW289.36 g/mol
LogP0.37
Rot. Bonds8

About (2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid (PubChem CID 63856584) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid
PubChem CID63856584
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid
SMILESCC(C)CCS(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H19N3O4S/c1-8(2)3-4-19(17,18)14-10(11(15)16)5-9-6-12-7-13-9/h6-8,10,14H,3-5H2,1-2H3,(H,12,13)(H,15,16)/t10-/m0/s1
InChIKeyYSZYWEMJYBDOHY-JTQLQIEISA-N
XLogP0.37
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(ethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 30053681
3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid
CID 55010076
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate
CID 107876630
(2R)-2-(cyclohexylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894418
CID 162305209
CID 162305209
(2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid
CID 175768754
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate
CID 107876590
3-(1H-imidazol-5-yl)-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
CID 54937478
3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 67277167
CID 158288818
CID 158288818
2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 22319441

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid (CID 63856584) is (2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid is CC(C)CCS(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid?
The InChIKey is YSZYWEMJYBDOHY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-8(2)3-4-19(17,18)14-10(11(15)16)5-9-6-12-7-13-9/h6-8,10,14H,3-5H2,1-2H3,(H,12,13)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid has a molecular weight of 289.36 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid is sourced from PubChem (CID 63856584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).