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

C24H24N2O5S — CID 127044819

IUPAC(2S)-5-(benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccccc1
InChIInChI=1S/C24H24N2O5S/c27-23(25-17-18-7-3-1-4-8-18)16-15-22(24(28)29)26-32(30,31)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,22,26H,15-17H2,(H,25,27)(H,28,29)/t22-/m0/s1
InChIKeyYNSXKATXVIZKSB-QFIPXVFZSA-N
MW452.53 g/mol
LogP3.18
Rot. Bonds10

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

(2S)-5-(benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (PubChem CID 127044819) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is (2S)-5-(benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
PubChem CID127044819
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name(2S)-5-(benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccccc1
InChIInChI=1S/C24H24N2O5S/c27-23(25-17-18-7-3-1-4-8-18)16-15-22(24(28)29)26-32(30,31)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,22,26H,15-17H2,(H,25,27)(H,28,29)/t22-/m0/s1
InChIKeyYNSXKATXVIZKSB-QFIPXVFZSA-N
XLogP3.18
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

prolyl-2,3-diaminopropionic acid (DAP) scaffold, 25
CID 23636256
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CID 513407
N-[2-(Benzoylamino)ethyl]-N-(Biphenyl-4-Ylsulfonyl)-D-Valine
CID 71304796
5-(Benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 168276868
5-(Ethylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 168294234
(2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57398991
(2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 59910477
(2S)-5-amino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 59910497
2-[4-(Acetamidomethyl)benzenesulfonamido]-3-methylbutanoic acid
CID 4961626
2-(4''-Bromo-biphenyl-4-sulfonylamino)-5-(3-phenyl-propionylamino)-pentanoic acid
CID 10554869
5-Amino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 23381694
(S)-4-((S)-1-Carboxy-2-phenyl-ethylcarbamoyl)-4-(naphthalene-2-sulfonylamino)-butyric acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (CID 127044819) is (2S)-5-(benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccccc1.
What is the InChIKey of (2S)-5-(benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is YNSXKATXVIZKSB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N2O5S/c27-23(25-17-18-7-3-1-4-8-18)16-15-22(24(28)29)26-32(30,31)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,22,26H,15-17H2,(H,25,27)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-5-(benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
(2S)-5-(benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 452.53 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 127044819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).