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

C23H21FN2O5S — CID 59910486

IUPAC(2S)-5-(4-fluoroanilino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)Nc1ccc(F)cc1
InChIInChI=1S/C23H21FN2O5S/c24-18-8-10-19(11-9-18)25-22(27)15-14-21(23(28)29)26-32(30,31)20-12-6-17(7-13-20)16-4-2-1-3-5-16/h1-13,21,26H,14-15H2,(H,25,27)(H,28,29)/t21-/m0/s1
InChIKeyIOVSMUNKFAUNBU-NRFANRHFSA-N
MW456.50 g/mol
LogP3.64
Rot. Bonds9

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

(2S)-5-(4-fluoroanilino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (PubChem CID 59910486) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is (2S)-5-(4-fluoroanilino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(4-fluoroanilino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
PubChem CID59910486
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Name(2S)-5-(4-fluoroanilino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)Nc1ccc(F)cc1
InChIInChI=1S/C23H21FN2O5S/c24-18-8-10-19(11-9-18)25-22(27)15-14-21(23(28)29)26-32(30,31)20-12-6-17(7-13-20)16-4-2-1-3-5-16/h1-13,21,26H,14-15H2,(H,25,27)(H,28,29)/t21-/m0/s1
InChIKeyIOVSMUNKFAUNBU-NRFANRHFSA-N
XLogP3.64
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 168276868
(2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 59910477
(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-(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-cyclohexylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 127044170
(4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid
CID 155168574
5-Oxo-3-phenyl-5-(4-sulfamoylanilino)pentanoic acid
CID 2812817
(2R)-2-[[4-(3-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57398988
(2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57400706

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(4-fluoroanilino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(4-fluoroanilino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (CID 59910486) is (2S)-5-(4-fluoroanilino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(4-fluoroanilino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(4-fluoroanilino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)Nc1ccc(F)cc1.
What is the InChIKey of (2S)-5-(4-fluoroanilino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is IOVSMUNKFAUNBU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c24-18-8-10-19(11-9-18)25-22(27)15-14-21(23(28)29)26-32(30,31)20-12-6-17(7-13-20)16-4-2-1-3-5-16/h1-13,21,26H,14-15H2,(H,25,27)(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-5-(4-fluoroanilino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
(2S)-5-(4-fluoroanilino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 456.50 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(4-fluoroanilino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 59910486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).