(2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid

C24H23BrN2O5S — CID 127044039

IUPAC(2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O)NCc1ccccc1
InChIInChI=1S/C24H23BrN2O5S/c25-20-10-6-18(7-11-20)19-8-12-21(13-9-19)33(31,32)27-22(24(29)30)14-15-23(28)26-16-17-4-2-1-3-5-17/h1-13,22,27H,14-16H2,(H,26,28)(H,29,30)/t22-/m0/s1
InChIKeyCZSGRURJAABSTP-QFIPXVFZSA-N
MW531.43 g/mol
LogP3.94
Rot. Bonds10

About (2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid

(2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid (PubChem CID 127044039) has the molecular formula C24H23BrN2O5S and a molecular weight of 531.43 g/mol. Its IUPAC name is (2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid
PubChem CID127044039
Molecular FormulaC24H23BrN2O5S
Molecular Weight531.43 g/mol
Exact Mass530.05
IUPAC Name(2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O)NCc1ccccc1
InChIInChI=1S/C24H23BrN2O5S/c25-20-10-6-18(7-11-20)19-8-12-21(13-9-19)33(31,32)27-22(24(29)30)14-15-23(28)26-16-17-4-2-1-3-5-17/h1-13,22,27H,14-16H2,(H,26,28)(H,29,30)/t22-/m0/s1
InChIKeyCZSGRURJAABSTP-QFIPXVFZSA-N
XLogP3.94
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(Benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 168276868
5-(Ethylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 168294234
2-(4''-Bromo-biphenyl-4-sulfonylamino)-5-(3-phenyl-propionylamino)-pentanoic acid
CID 10554869
2-(4''-Bromo-biphenyl-4-sulfonylamino)-6-(3-phenyl-propionylamino)-hexanoic acid
CID 10816934
(2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127043503
(2S)-5-[(4-chlorophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127043504
(2S)-5-[(2-chlorophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127043505
(2S)-5-[(4-fluorophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127043506
(2S)-5-oxo-5-(2-phenylethylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127044036
(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid
CID 127044037
(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid
CID 127044038
(2S)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]-5-(propylamino)pentanoic acid
CID 127044139

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid (CID 127044039) is (2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid is O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O)NCc1ccccc1.
What is the InChIKey of (2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid?
The InChIKey is CZSGRURJAABSTP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23BrN2O5S/c25-20-10-6-18(7-11-20)19-8-12-21(13-9-19)33(31,32)27-22(24(29)30)14-15-23(28)26-16-17-4-2-1-3-5-17/h1-13,22,27H,14-16H2,(H,26,28)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid?
(2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid has a molecular weight of 531.43 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 127044039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).