(2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid

C12H12F2N2O4S — CID 29276544

IUPAC(2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)C(F)F
InChIInChI=1S/C12H12F2N2O4S/c13-12(14)21(19,20)16-10(11(17)18)5-7-6-15-9-4-2-1-3-8(7)9/h1-4,6,10,12,15-16H,5H2,(H,17,18)/t10-/m1/s1
InChIKeyBJSFGISVEILWHZ-SNVBAGLBSA-N
MW318.30 g/mol
LogP1.31
Rot. Bonds6

About (2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid

(2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 29276544) has the molecular formula C12H12F2N2O4S and a molecular weight of 318.30 g/mol. Its IUPAC name is (2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID29276544
Molecular FormulaC12H12F2N2O4S
Molecular Weight318.30 g/mol
Exact Mass318.05
IUPAC Name(2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)C(F)F
InChIInChI=1S/C12H12F2N2O4S/c13-12(14)21(19,20)16-10(11(17)18)5-7-6-15-9-4-2-1-3-8(7)9/h1-4,6,10,12,15-16H,5H2,(H,17,18)/t10-/m1/s1
InChIKeyBJSFGISVEILWHZ-SNVBAGLBSA-N
XLogP1.31
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 114805226
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528
(2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid
CID 42080951
2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70118137
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid (CID 29276544) is (2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)C(F)F.
What is the InChIKey of (2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is BJSFGISVEILWHZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12F2N2O4S/c13-12(14)21(19,20)16-10(11(17)18)5-7-6-15-9-4-2-1-3-8(7)9/h1-4,6,10,12,15-16H,5H2,(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 318.30 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 29276544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).