(2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid

C23H22N2O5S — CID 59910477

IUPAC(2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)Nc1ccccc1
InChIInChI=1S/C23H22N2O5S/c26-22(24-19-9-5-2-6-10-19)16-15-21(23(27)28)25-31(29,30)20-13-11-18(12-14-20)17-7-3-1-4-8-17/h1-14,21,25H,15-16H2,(H,24,26)(H,27,28)/t21-/m0/s1
InChIKeyBITKIWWLFIJBSD-NRFANRHFSA-N
MW438.51 g/mol
LogP3.50
Rot. Bonds9

About (2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid

(2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (PubChem CID 59910477) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
PubChem CID59910477
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name(2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)Nc1ccccc1
InChIInChI=1S/C23H22N2O5S/c26-22(24-19-9-5-2-6-10-19)16-15-21(23(27)28)25-31(29,30)20-13-11-18(12-14-20)17-7-3-1-4-8-17/h1-14,21,25H,15-16H2,(H,24,26)(H,27,28)/t21-/m0/s1
InChIKeyBITKIWWLFIJBSD-NRFANRHFSA-N
XLogP3.50
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508636
BOC-piperidinyl glycine derivative, 31
CID 44143593
5-(Benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 168276868
(R)-2-(4-Benzoylamino-benzenesulfonylamino)-3-phenyl-propionic acid
CID 10574340
(2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127043503
(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)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127044818
(2S)-5-(benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127044819
(2S)-5-[(4-nitrophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127045609
(2S)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid
CID 145959777
(4-Phenylacetylamino-benzenesulfonylamino)-acetic acid
CID 13893030

Frequently Asked Questions

What is the IUPAC name of (2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (CID 59910477) is (2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)Nc1ccccc1.
What is the InChIKey of (2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is BITKIWWLFIJBSD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N2O5S/c26-22(24-19-9-5-2-6-10-19)16-15-21(23(27)28)25-31(29,30)20-13-11-18(12-14-20)17-7-3-1-4-8-17/h1-14,21,25H,15-16H2,(H,24,26)(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
(2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 438.51 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 59910477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).