(3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid

C12H14BrNO4S — CID 146134249

IUPAC(3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NS(=O)(=O)C1CC1)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO4S/c13-9-3-1-2-8(6-9)11(7-12(15)16)14-19(17,18)10-4-5-10/h1-3,6,10-11,14H,4-5,7H2,(H,15,16)/t11-/m1/s1
InChIKeyGIAAARWWYDGCIY-LLVKDONJSA-N
MW348.22 g/mol
LogP2.05
Rot. Bonds6

About (3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid

(3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid (PubChem CID 146134249) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is (3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid
PubChem CID146134249
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name(3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NS(=O)(=O)C1CC1)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO4S/c13-9-3-1-2-8(6-9)11(7-12(15)16)14-19(17,18)10-4-5-10/h1-3,6,10-11,14H,4-5,7H2,(H,15,16)/t11-/m1/s1
InChIKeyGIAAARWWYDGCIY-LLVKDONJSA-N
XLogP2.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclopropylsulfonylamino)-3-phenylpropanoic acid
CID 64552602
3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid
CID 120517096
(3S)-3-(3-bromophenyl)-3-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
CID 50904932
(3S)-3-(3-bromophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
CID 2445661
(3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid
CID 124704259
3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 53416015
N-[(1S)-2-hydroxy-1-phenylethyl]cyclopropanesulfonamide
CID 103825699
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
2-[[(1S)-1-(3-bromophenyl)ethyl]sulfamoyl]acetic acid
CID 81371672
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
4-(cyclopentylsulfonylamino)-4-phenylbutanoic acid
CID 105360745
(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
CID 97324068

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid?
The IUPAC name of (3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid (CID 146134249) is (3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid?
The canonical SMILES for (3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid is O=C(O)C[C@@H](NS(=O)(=O)C1CC1)c1cccc(Br)c1.
What is the InChIKey of (3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid?
The InChIKey is GIAAARWWYDGCIY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c13-9-3-1-2-8(6-9)11(7-12(15)16)14-19(17,18)10-4-5-10/h1-3,6,10-11,14H,4-5,7H2,(H,15,16)/t11-/m1/s1.
What are the key properties of (3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid?
(3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid has a molecular weight of 348.22 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid is sourced from PubChem (CID 146134249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).