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

C24H23N3O7S — CID 127045609

IUPAC(2S)-5-[(4-nitrophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H23N3O7S/c28-23(25-16-17-6-10-20(11-7-17)27(31)32)15-14-22(24(29)30)26-35(33,34)21-12-8-19(9-13-21)18-4-2-1-3-5-18/h1-13,22,26H,14-16H2,(H,25,28)(H,29,30)/t22-/m0/s1
InChIKeyWBFYXXSCLCUBIH-QFIPXVFZSA-N
MW497.53 g/mol
LogP3.09
Rot. Bonds11

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

(2S)-5-[(4-nitrophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (PubChem CID 127045609) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is (2S)-5-[(4-nitrophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[(4-nitrophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
PubChem CID127045609
Molecular FormulaC24H23N3O7S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC Name(2S)-5-[(4-nitrophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H23N3O7S/c28-23(25-16-17-6-10-20(11-7-17)27(31)32)15-14-22(24(29)30)26-35(33,34)21-12-8-19(9-13-21)18-4-2-1-3-5-18/h1-13,22,26H,14-16H2,(H,25,28)(H,29,30)/t22-/m0/s1
InChIKeyWBFYXXSCLCUBIH-QFIPXVFZSA-N
XLogP3.09
TPSA155.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[(4-nitrophenyl)sulfonylamino]phenyl]propanoic acid
CID 44376618
(2S)-5-[(4-fluorophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127043506
(2S)-5-(benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127044819
(2S)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid
CID 145959777
(2S)-5-(benzylamino)-2-[(4-cyclohexylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 127044170
3-(4-Nitro-phenyl)-2-(4-sulfamoyl-benzoylamino)-propionic acid
CID 44368582
(2S)-5-anilino-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 92299089
(2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid
CID 177376813
(2S)-5-(4-fluoroanilino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 59910486
(2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid
CID 59910507

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(4-nitrophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-5-[(4-nitrophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (CID 127045609) is (2S)-5-[(4-nitrophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-[(4-nitrophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-[(4-nitrophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-5-[(4-nitrophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is WBFYXXSCLCUBIH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23N3O7S/c28-23(25-16-17-6-10-20(11-7-17)27(31)32)15-14-22(24(29)30)26-35(33,34)21-12-8-19(9-13-21)18-4-2-1-3-5-18/h1-13,22,26H,14-16H2,(H,25,28)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-5-[(4-nitrophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
(2S)-5-[(4-nitrophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 497.53 g/mol, XLogP of 3.09, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(4-nitrophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 127045609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).