(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid

C13H18BrNO4S — CID 61156389

IUPAC(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)ccc1Br
InChIInChI=1S/C13H18BrNO4S/c1-8(2)6-12(13(16)17)15-20(18,19)10-4-5-11(14)9(3)7-10/h4-5,7-8,12,15H,6H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyDHEWEUOMXZMHLW-LBPRGKRZSA-N
MW364.26 g/mol
LogP2.54
Rot. Bonds6

About (2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid

(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 61156389) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID61156389
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)ccc1Br
InChIInChI=1S/C13H18BrNO4S/c1-8(2)6-12(13(16)17)15-20(18,19)10-4-5-11(14)9(3)7-10/h4-5,7-8,12,15H,6H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyDHEWEUOMXZMHLW-LBPRGKRZSA-N
XLogP2.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid
CID 81078037
(2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141460
(2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 120606461
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828956
4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540369
N-(1-amino-4-methylpentan-2-yl)-4-bromo-3-methylbenzenesulfonamide;hydrochloride
CID 119983139
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594
(2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid
CID 2206886

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid (CID 61156389) is (2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid is Cc1cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)ccc1Br.
What is the InChIKey of (2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is DHEWEUOMXZMHLW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-8(2)6-12(13(16)17)15-20(18,19)10-4-5-11(14)9(3)7-10/h4-5,7-8,12,15H,6H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 364.26 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 61156389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).