(2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid

C11H12BrFN2O5S — CID 104934647

IUPAC(2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Br)c(F)c1)C(=O)O
InChIInChI=1S/C11H12BrFN2O5S/c12-7-2-1-6(5-8(7)13)21(19,20)15-9(11(17)18)3-4-10(14)16/h1-2,5,9,15H,3-4H2,(H2,14,16)(H,17,18)/t9-/m0/s1
InChIKeyXVOJUTUDBVCFFS-VIFPVBQESA-N
MW383.20 g/mol
LogP0.59
Rot. Bonds7

About (2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid

(2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid (PubChem CID 104934647) has the molecular formula C11H12BrFN2O5S and a molecular weight of 383.20 g/mol. Its IUPAC name is (2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid
PubChem CID104934647
Molecular FormulaC11H12BrFN2O5S
Molecular Weight383.20 g/mol
Exact Mass381.96
IUPAC Name(2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Br)c(F)c1)C(=O)O
InChIInChI=1S/C11H12BrFN2O5S/c12-7-2-1-6(5-8(7)13)21(19,20)15-9(11(17)18)3-4-10(14)16/h1-2,5,9,15H,3-4H2,(H2,14,16)(H,17,18)/t9-/m0/s1
InChIKeyXVOJUTUDBVCFFS-VIFPVBQESA-N
XLogP0.59
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141460
(2S)-2-[(4-bromo-3-fluorophenyl)sulfonylamino]butanoic acid
CID 104935577
(2R)-5-amino-2-[(3,4-dichlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 104935542
(2S)-5-amino-2-[(2,5-difluorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141194
5-amino-2-[(2,5-dibromophenyl)sulfonylamino]-5-oxopentanoic acid
CID 43084254
4-[(4-bromo-3-fluorophenyl)sulfonylamino]pentanoic acid
CID 104936319
(2R)-5-amino-2-[(2-fluoro-5-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 104935522
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid
CID 106605240
5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 43245034
(2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid
CID 81264713
(2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid
CID 28527492
(2R)-5-amino-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 28829198

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid (CID 104934647) is (2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid is NC(=O)CC[C@H](NS(=O)(=O)c1ccc(Br)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid?
The InChIKey is XVOJUTUDBVCFFS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12BrFN2O5S/c12-7-2-1-6(5-8(7)13)21(19,20)15-9(11(17)18)3-4-10(14)16/h1-2,5,9,15H,3-4H2,(H2,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid has a molecular weight of 383.20 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 104934647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).