(2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid

C24H26N4O5S — CID 59901379

IUPAC(2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESCCS(=O)(=O)N[C@@H](Cc1ccc(-c2cccc(NC(=O)NCc3ccccn3)c2)cc1)C(=O)O
InChIInChI=1S/C24H26N4O5S/c1-2-34(32,33)28-22(23(29)30)14-17-9-11-18(12-10-17)19-6-5-8-20(15-19)27-24(31)26-16-21-7-3-4-13-25-21/h3-13,15,22,28H,2,14,16H2,1H3,(H,29,30)(H2,26,27,31)/t22-/m0/s1
InChIKeyHRDQSVVOLVLPJX-QFIPXVFZSA-N
MW482.56 g/mol
LogP3.01
Rot. Bonds10

About (2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid

(2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid (PubChem CID 59901379) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is (2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
PubChem CID59901379
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name(2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESCCS(=O)(=O)N[C@@H](Cc1ccc(-c2cccc(NC(=O)NCc3ccccn3)c2)cc1)C(=O)O
InChIInChI=1S/C24H26N4O5S/c1-2-34(32,33)28-22(23(29)30)14-17-9-11-18(12-10-17)19-6-5-8-20(15-19)27-24(31)26-16-21-7-3-4-13-25-21/h3-13,15,22,28H,2,14,16H2,1H3,(H,29,30)(H2,26,27,31)/t22-/m0/s1
InChIKeyHRDQSVVOLVLPJX-QFIPXVFZSA-N
XLogP3.01
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 59901356
(2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 57072874
2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 22092793
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 22092755
2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 142000080
2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 142000205
(2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 59901393
3-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 110724423
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22092875
(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 59901385
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(pyridin-2-ylmethyl)urea
CID 108872536

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid (CID 59901379) is (2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid is CCS(=O)(=O)N[C@@H](Cc1ccc(-c2cccc(NC(=O)NCc3ccccn3)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?
The InChIKey is HRDQSVVOLVLPJX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-2-34(32,33)28-22(23(29)30)14-17-9-11-18(12-10-17)19-6-5-8-20(15-19)27-24(31)26-16-21-7-3-4-13-25-21/h3-13,15,22,28H,2,14,16H2,1H3,(H,29,30)(H2,26,27,31)/t22-/m0/s1.
What are the key properties of (2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?
(2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid has a molecular weight of 482.56 g/mol, XLogP of 3.01, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 59901379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).