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

C12H15BrN2O5S — CID 61141460

IUPAC(2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid
SMILESCc1cc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc1Br
InChIInChI=1S/C12H15BrN2O5S/c1-7-6-8(2-3-9(7)13)21(19,20)15-10(12(17)18)4-5-11(14)16/h2-3,6,10,15H,4-5H2,1H3,(H2,14,16)(H,17,18)/t10-/m0/s1
InChIKeyOALMNZSXOKNZJR-JTQLQIEISA-N
MW379.23 g/mol
LogP0.75
Rot. Bonds7

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

(2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid (PubChem CID 61141460) has the molecular formula C12H15BrN2O5S and a molecular weight of 379.23 g/mol. Its IUPAC name is (2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid
PubChem CID61141460
Molecular FormulaC12H15BrN2O5S
Molecular Weight379.23 g/mol
Exact Mass377.99
IUPAC Name(2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid
SMILESCc1cc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc1Br
InChIInChI=1S/C12H15BrN2O5S/c1-7-6-8(2-3-9(7)13)21(19,20)15-10(12(17)18)4-5-11(14)16/h2-3,6,10,15H,4-5H2,1H3,(H2,14,16)(H,17,18)/t10-/m0/s1
InChIKeyOALMNZSXOKNZJR-JTQLQIEISA-N
XLogP0.75
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 104934647
(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 61156389
2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid
CID 81078037
(2R)-5-amino-2-[(3,4-dichlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 104935542
5-amino-2-[(2,5-dibromophenyl)sulfonylamino]-5-oxopentanoic acid
CID 43084254
5-amino-2-[(4-chloro-2-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 43172869
(2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid
CID 81264713
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid
CID 106605240
4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540369
(2S)-5-amino-2-[(2-chloro-4-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141634
(2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid
CID 28527492
(2R)-5-amino-2-[(2-fluoro-5-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 104935522

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid (CID 61141460) is (2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid is Cc1cc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc1Br.
What is the InChIKey of (2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid?
The InChIKey is OALMNZSXOKNZJR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrN2O5S/c1-7-6-8(2-3-9(7)13)21(19,20)15-10(12(17)18)4-5-11(14)16/h2-3,6,10,15H,4-5H2,1H3,(H2,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid has a molecular weight of 379.23 g/mol, XLogP of 0.75, 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-methylphenyl)sulfonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 61141460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).