2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid

C26H29N3O5S — CID 22092793

IUPAC2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESCCCNC(=O)Nc1cccc(-c2ccc(CC(NS(=O)(=O)c3ccccc3C)C(=O)O)cc2)c1
InChIInChI=1S/C26H29N3O5S/c1-3-15-27-26(32)28-22-9-6-8-21(17-22)20-13-11-19(12-14-20)16-23(25(30)31)29-35(33,34)24-10-5-4-7-18(24)2/h4-14,17,23,29H,3,15-16H2,1-2H3,(H,30,31)(H2,27,28,32)
InChIKeyOGDFUBCUOQLOFA-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.17
Rot. Bonds10

About 2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid

2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid (PubChem CID 22092793) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
PubChem CID22092793
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESCCCNC(=O)Nc1cccc(-c2ccc(CC(NS(=O)(=O)c3ccccc3C)C(=O)O)cc2)c1
InChIInChI=1S/C26H29N3O5S/c1-3-15-27-26(32)28-22-9-6-8-21(17-22)20-13-11-19(12-14-20)16-23(25(30)31)29-35(33,34)24-10-5-4-7-18(24)2/h4-14,17,23,29H,3,15-16H2,1-2H3,(H,30,31)(H2,27,28,32)
InChIKeyOGDFUBCUOQLOFA-UHFFFAOYSA-N
XLogP4.17
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 69341011
(2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 59901379
(2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 59901393
2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 142000025
3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene
CID 142000171
2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid
CID 70146004
(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 59901385
(2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 57072874
3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 21043146
(2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid
CID 59876643
(2R)-3-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 80750989
3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22092875

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid (CID 22092793) is 2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid is CCCNC(=O)Nc1cccc(-c2ccc(CC(NS(=O)(=O)c3ccccc3C)C(=O)O)cc2)c1.
What is the InChIKey of 2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid?
The InChIKey is OGDFUBCUOQLOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-3-15-27-26(32)28-22-9-6-8-21(17-22)20-13-11-19(12-14-20)16-23(25(30)31)29-35(33,34)24-10-5-4-7-18(24)2/h4-14,17,23,29H,3,15-16H2,1-2H3,(H,30,31)(H2,27,28,32).
What are the key properties of 2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid?
2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid has a molecular weight of 495.60 g/mol, XLogP of 4.17, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 22092793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).