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

C24H30N2O5S — CID 127044170

IUPAC(2S)-5-(benzylamino)-2-[(4-cyclohexylphenyl)sulfonylamino]-5-oxopentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(C2CCCCC2)cc1)C(=O)O)NCc1ccccc1
InChIInChI=1S/C24H30N2O5S/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/h1,3-4,7-8,11-14,19,22,26H,2,5-6,9-10,15-17H2,(H,25,27)(H,28,29)/t22-/m0/s1
InChIKeyGSVJDONTQXZCSR-QFIPXVFZSA-N
MW458.58 g/mol
LogP3.56
Rot. Bonds10

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

(2S)-5-(benzylamino)-2-[(4-cyclohexylphenyl)sulfonylamino]-5-oxopentanoic acid (PubChem CID 127044170) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is (2S)-5-(benzylamino)-2-[(4-cyclohexylphenyl)sulfonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-(benzylamino)-2-[(4-cyclohexylphenyl)sulfonylamino]-5-oxopentanoic acid
PubChem CID127044170
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name(2S)-5-(benzylamino)-2-[(4-cyclohexylphenyl)sulfonylamino]-5-oxopentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(C2CCCCC2)cc1)C(=O)O)NCc1ccccc1
InChIInChI=1S/C24H30N2O5S/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/h1,3-4,7-8,11-14,19,22,26H,2,5-6,9-10,15-17H2,(H,25,27)(H,28,29)/t22-/m0/s1
InChIKeyGSVJDONTQXZCSR-QFIPXVFZSA-N
XLogP3.56
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(benzylamino)-2-[(4-cyclohexylphenyl)sulfonylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-(benzylamino)-2-[(4-cyclohexylphenyl)sulfonylamino]-5-oxopentanoic acid (CID 127044170) is (2S)-5-(benzylamino)-2-[(4-cyclohexylphenyl)sulfonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-(benzylamino)-2-[(4-cyclohexylphenyl)sulfonylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-(benzylamino)-2-[(4-cyclohexylphenyl)sulfonylamino]-5-oxopentanoic 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)-2-[(4-cyclohexylphenyl)sulfonylamino]-5-oxopentanoic acid?
The InChIKey is GSVJDONTQXZCSR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N2O5S/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/h1,3-4,7-8,11-14,19,22,26H,2,5-6,9-10,15-17H2,(H,25,27)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-5-(benzylamino)-2-[(4-cyclohexylphenyl)sulfonylamino]-5-oxopentanoic acid?
(2S)-5-(benzylamino)-2-[(4-cyclohexylphenyl)sulfonylamino]-5-oxopentanoic acid has a molecular weight of 458.58 g/mol, XLogP of 3.56, 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-cyclohexylphenyl)sulfonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 127044170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).