(2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid

C12H15Br2NO4S — CID 61173478

IUPAC(2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NS(=O)(=O)c1cc(Br)ccc1Br)C(=O)O
InChIInChI=1S/C12H15Br2NO4S/c1-3-7(2)11(12(16)17)15-20(18,19)10-6-8(13)4-5-9(10)14/h4-7,11,15H,3H2,1-2H3,(H,16,17)/t7?,11-/m0/s1
InChIKeyTYTHCSRGVKPFQS-QRIDDKLISA-N
MW429.13 g/mol
LogP2.99
Rot. Bonds6

About (2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid

(2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 61173478) has the molecular formula C12H15Br2NO4S and a molecular weight of 429.13 g/mol. Its IUPAC name is (2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid
PubChem CID61173478
Molecular FormulaC12H15Br2NO4S
Molecular Weight429.13 g/mol
Exact Mass426.91
IUPAC Name(2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NS(=O)(=O)c1cc(Br)ccc1Br)C(=O)O
InChIInChI=1S/C12H15Br2NO4S/c1-3-7(2)11(12(16)17)15-20(18,19)10-6-8(13)4-5-9(10)14/h4-7,11,15H,3H2,1-2H3,(H,16,17)/t7?,11-/m0/s1
InChIKeyTYTHCSRGVKPFQS-QRIDDKLISA-N
XLogP2.99
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.13
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-[(2-bromo-5-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 120666169
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]propanoic acid
CID 54991538
2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-methylpentanoic acid
CID 43238236
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828956
2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 51697632
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid
CID 42080975
2-[(2,5-dibromophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244954
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate
CID 24867958
(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173809
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid
CID 61144002

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid (CID 61173478) is (2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid is CCC(C)[C@H](NS(=O)(=O)c1cc(Br)ccc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is TYTHCSRGVKPFQS-QRIDDKLISA-N. The full InChI is InChI=1S/C12H15Br2NO4S/c1-3-7(2)11(12(16)17)15-20(18,19)10-6-8(13)4-5-9(10)14/h4-7,11,15H,3H2,1-2H3,(H,16,17)/t7?,11-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid?
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 429.13 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61173478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).