(2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid

C17H18BrNO4S — CID 10549609

IUPAC(2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C17H18BrNO4S/c1-11(2)16(17(20)21)19-24(22,23)15-9-5-13(6-10-15)12-3-7-14(18)8-4-12/h3-11,16,19H,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyGJOCABIDMCKCEG-MRXNPFEDSA-N
MW412.31 g/mol
LogP3.50
Rot. Bonds6

About (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 10549609) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID10549609
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name(2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C17H18BrNO4S/c1-11(2)16(17(20)21)19-24(22,23)15-9-5-13(6-10-15)12-3-7-14(18)8-4-12/h3-11,16,19H,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyGJOCABIDMCKCEG-MRXNPFEDSA-N
XLogP3.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-2-(4'-bromo-biphenyl-4-sulfonyl-amino)-3-methyl-butyric acid
CID 9918908
(2R)-2-[[(4'-Bromo[1,1'-biphenyl]-4-YL)sulfonyl]amino]-N-hydroxy-3-methylbutanamide
CID 10550399
(S)-2-(4'-Bromo-[1,1'-biphenyl]-4-ylsulfonamido)-3-methylbutanoic acid
CID 9887870
Biphenylsulfonamide carboxylate, 9
CID 24901479
2-[[1,1'-Biphenyl]-4-sulfonamido]-3-methylbutanoic acid
CID 24936382
N-(biphenyl-4-ylsulfonyl)-D-leucine
CID 25271580
alpha-arylsulfonylamino hydroxamate 3S
CID 10741133
Biphenylsulfonamide carboxylate, 2
CID 24901472
Biphenylsulfonamide carboxylate, 11
CID 24901481
2-(4''-Bromo-biphenyl-4-sulfonylamino)-3-phenyl-propionic acid
CID 10551910
3-Methyl-2-(4''-methyl-biphenyl-4-sulfonylamino)-butyric acid
CID 10569678
2-(4''-Bromo-biphenyl-4-sulfonylamino)-propionic acid
CID 10596158

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 10549609) is (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is GJOCABIDMCKCEG-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-11(2)16(17(20)21)19-24(22,23)15-9-5-13(6-10-15)12-3-7-14(18)8-4-12/h3-11,16,19H,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 412.31 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10549609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).