3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid

C27H30N2O5S — CID 136576688

IUPAC3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)NC(CC(=O)O)c3ccccc3)cc2)c1C
InChIInChI=1S/C27H30N2O5S/c1-17-14-18(2)20(4)26(19(17)3)35(33,34)28-16-21-10-12-23(13-11-21)27(32)29-24(15-25(30)31)22-8-6-5-7-9-22/h5-14,24,28H,15-16H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyXPWSLLDNWQLSPZ-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.34
Rot. Bonds9

About 3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid

3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 136576688) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID136576688
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)NC(CC(=O)O)c3ccccc3)cc2)c1C
InChIInChI=1S/C27H30N2O5S/c1-17-14-18(2)20(4)26(19(17)3)35(33,34)28-16-21-10-12-23(13-11-21)27(32)29-24(15-25(30)31)22-8-6-5-7-9-22/h5-14,24,28H,15-16H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyXPWSLLDNWQLSPZ-UHFFFAOYSA-N
XLogP4.34
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852335
3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid
CID 167979509
4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate
CID 4157565
(3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
CID 7044554
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
3-benzamido-3-phenylpropanoic acid
CID 2834576
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-(1-phenylbutyl)benzamide
CID 24547843
3-[(3-fluoro-4-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 16777891
N-[(1R)-2-hydroxy-1-phenylethyl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzamide
CID 51808937
N-(oxolan-2-ylmethyl)-4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzamide
CID 2959093
dimethyl-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium
CID 9191339
(3R)-3-phenyl-3-[(4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 40514082

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid (CID 136576688) is 3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid is Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)NC(CC(=O)O)c3ccccc3)cc2)c1C.
What is the InChIKey of 3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is XPWSLLDNWQLSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-17-14-18(2)20(4)26(19(17)3)35(33,34)28-16-21-10-12-23(13-11-21)27(32)29-24(15-25(30)31)22-8-6-5-7-9-22/h5-14,24,28H,15-16H2,1-4H3,(H,29,32)(H,30,31).
What are the key properties of 3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid?
3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 494.61 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 136576688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).