(2R)-2-[(3-bromo-5-carbamoylphenyl)sulfonylamino]-4-methylpentanoic acid

C13H17BrN2O5S — CID 122069307

IUPAC(2R)-2-[(3-bromo-5-carbamoylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NS(=O)(=O)c1cc(Br)cc(C(N)=O)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O5S/c1-7(2)3-11(13(18)19)16-22(20,21)10-5-8(12(15)17)4-9(14)6-10/h4-7,11,16H,3H2,1-2H3,(H2,15,17)(H,18,19)/t11-/m1/s1
InChIKeyJBOXOPSSEZJZED-LLVKDONJSA-N
MW393.26 g/mol
LogP1.33
Rot. Bonds7

About (2R)-2-[(3-bromo-5-carbamoylphenyl)sulfonylamino]-4-methylpentanoic acid

(2R)-2-[(3-bromo-5-carbamoylphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 122069307) has the molecular formula C13H17BrN2O5S and a molecular weight of 393.26 g/mol. Its IUPAC name is (2R)-2-[(3-bromo-5-carbamoylphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromo-5-carbamoylphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID122069307
Molecular FormulaC13H17BrN2O5S
Molecular Weight393.26 g/mol
Exact Mass392.00
IUPAC Name(2R)-2-[(3-bromo-5-carbamoylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NS(=O)(=O)c1cc(Br)cc(C(N)=O)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O5S/c1-7(2)3-11(13(18)19)16-22(20,21)10-5-8(12(15)17)4-9(14)6-10/h4-7,11,16H,3H2,1-2H3,(H2,15,17)(H,18,19)/t11-/m1/s1
InChIKeyJBOXOPSSEZJZED-LLVKDONJSA-N
XLogP1.33
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828970
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 61156389
(2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 120606461
(2R)-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828960
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828956
3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid
CID 167951504
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
2-[(5-amino-3-pyridinyl)sulfonylamino]-4-methylpentanoic acid
CID 82222841
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 119142039

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromo-5-carbamoylphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(3-bromo-5-carbamoylphenyl)sulfonylamino]-4-methylpentanoic acid (CID 122069307) is (2R)-2-[(3-bromo-5-carbamoylphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromo-5-carbamoylphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(3-bromo-5-carbamoylphenyl)sulfonylamino]-4-methylpentanoic acid is CC(C)C[C@@H](NS(=O)(=O)c1cc(Br)cc(C(N)=O)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-bromo-5-carbamoylphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is JBOXOPSSEZJZED-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17BrN2O5S/c1-7(2)3-11(13(18)19)16-22(20,21)10-5-8(12(15)17)4-9(14)6-10/h4-7,11,16H,3H2,1-2H3,(H2,15,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[(3-bromo-5-carbamoylphenyl)sulfonylamino]-4-methylpentanoic acid?
(2R)-2-[(3-bromo-5-carbamoylphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 393.26 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromo-5-carbamoylphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122069307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).