3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid

C20H23NO5S — CID 120528412

IUPAC3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO5S/c1-14(2)27(25,26)18-10-5-16(6-11-18)13-19(22)21-17-8-3-15(4-9-17)7-12-20(23)24/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyHDOHYMOGBCMZSK-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.07
Rot. Bonds8

About 3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid

3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid (PubChem CID 120528412) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid
PubChem CID120528412
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO5S/c1-14(2)27(25,26)18-10-5-16(6-11-18)13-19(22)21-17-8-3-15(4-9-17)7-12-20(23)24/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyHDOHYMOGBCMZSK-UHFFFAOYSA-N
XLogP3.07
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid
CID 119252260
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CID 16838362
N-(4-acetylphenyl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838380
2-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenoxy]acetic acid
CID 120537294
3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid
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N-(4-propan-2-ylsulfonylphenyl)pentanamide
CID 110778701
3-[4-(methylsulfamoyl)phenyl]-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]propanamide
CID 55619533
3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid
CID 119252347
2-(methylamino)-N-(4-propan-2-ylsulfonylphenyl)acetamide
CID 96678961
3-[4-(3-methylpentanoylamino)phenyl]propanoic acid
CID 114873832
2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid
CID 45346474
3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 75482470

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid (CID 120528412) is 3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid is CC(C)S(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid?
The InChIKey is HDOHYMOGBCMZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-14(2)27(25,26)18-10-5-16(6-11-18)13-19(22)21-17-8-3-15(4-9-17)7-12-20(23)24/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid?
3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid has a molecular weight of 389.47 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 120528412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).