(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid

C22H20ClNO5S — CID 100557158

IUPAC(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
SMILESCN([C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClNO5S/c1-24(30(27,28)20-13-9-17(23)10-14-20)21(22(25)26)15-16-7-11-19(12-8-16)29-18-5-3-2-4-6-18/h2-14,21H,15H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyKUOWDVCHASQXOK-NRFANRHFSA-N
MW445.92 g/mol
LogP4.45
Rot. Bonds8

About (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid

(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid (PubChem CID 100557158) has the molecular formula C22H20ClNO5S and a molecular weight of 445.92 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
PubChem CID100557158
Molecular FormulaC22H20ClNO5S
Molecular Weight445.92 g/mol
Exact Mass445.08
IUPAC Name(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
SMILESCN([C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClNO5S/c1-24(30(27,28)20-13-9-17(23)10-14-20)21(22(25)26)15-16-7-11-19(12-8-16)29-18-5-3-2-4-6-18/h2-14,21H,15H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyKUOWDVCHASQXOK-NRFANRHFSA-N
XLogP4.45
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid
CID 100557107
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid
CID 100555513
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid
CID 100555355
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid
CID 125045134
(2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid
CID 100556144
2-[methyl(naphthalen-2-ylsulfonyl)amino]-3-phenylpropanoic acid
CID 19703222
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid
CID 125044995
(2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid
CID 100553369
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid
CID 100556280
4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid
CID 18753584
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dimethylphenyl)propanoic acid
CID 100554922

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid (CID 100557158) is (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid is CN([C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid?
The InChIKey is KUOWDVCHASQXOK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20ClNO5S/c1-24(30(27,28)20-13-9-17(23)10-14-20)21(22(25)26)15-16-7-11-19(12-8-16)29-18-5-3-2-4-6-18/h2-14,21H,15H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid?
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid has a molecular weight of 445.92 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 100557158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).