(2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid

C23H23NO7S2 — CID 69075397

IUPAC(2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCc1ccc(S(=O)(=O)N([C@@H](Cc2ccc(O)cc2)C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23NO7S2/c1-16-3-11-20(12-4-16)32(28,29)24(33(30,31)21-13-5-17(2)6-14-21)22(23(26)27)15-18-7-9-19(25)10-8-18/h3-14,22,25H,15H2,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyAKDZOXFYHTWJFY-QFIPXVFZSA-N
MW489.57 g/mol
LogP3.08
Rot. Bonds8

About (2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 69075397) has the molecular formula C23H23NO7S2 and a molecular weight of 489.57 g/mol. Its IUPAC name is (2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID69075397
Molecular FormulaC23H23NO7S2
Molecular Weight489.57 g/mol
Exact Mass489.09
IUPAC Name(2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCc1ccc(S(=O)(=O)N([C@@H](Cc2ccc(O)cc2)C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23NO7S2/c1-16-3-11-20(12-4-16)32(28,29)24(33(30,31)21-13-5-17(2)6-14-21)22(23(26)27)15-18-7-9-19(25)10-8-18/h3-14,22,25H,15H2,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyAKDZOXFYHTWJFY-QFIPXVFZSA-N
XLogP3.08
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
(2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 67737076
3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54511156
(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 69493089
(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane
CID 118519695
(2S)-2-[acetyl(amino)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 173270660
2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate
CID 57373221
4-[2-(4-methylphenyl)sulfonylethyl]phenol
CID 141218535
3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241710
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 100557554
(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54080128

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 69075397) is (2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid is Cc1ccc(S(=O)(=O)N([C@@H](Cc2ccc(O)cc2)C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is AKDZOXFYHTWJFY-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23NO7S2/c1-16-3-11-20(12-4-16)32(28,29)24(33(30,31)21-13-5-17(2)6-14-21)22(23(26)27)15-18-7-9-19(25)10-8-18/h3-14,22,25H,15H2,1-2H3,(H,26,27)/t22-/m0/s1.
What are the key properties of (2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 489.57 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 69075397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).