(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid

C22H20ClNO4S — CID 25263185

IUPAC(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
SMILESCN([C@@H](Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClNO4S/c1-24(21(22(25)26)15-16-5-3-2-4-6-16)29(27,28)20-13-9-18(10-14-20)17-7-11-19(23)12-8-17/h2-14,21H,15H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyAWFCEGJWYUTIKA-NRFANRHFSA-N
MW429.93 g/mol
LogP4.32
Rot. Bonds7

About (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid

(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (PubChem CID 25263185) has the molecular formula C22H20ClNO4S and a molecular weight of 429.93 g/mol. Its IUPAC name is (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
PubChem CID25263185
Molecular FormulaC22H20ClNO4S
Molecular Weight429.93 g/mol
Exact Mass429.08
IUPAC Name(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
SMILESCN([C@@H](Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClNO4S/c1-24(21(22(25)26)15-16-5-3-2-4-6-16)29(27,28)20-13-9-18(10-14-20)17-7-11-19(23)12-8-17/h2-14,21H,15H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyAWFCEGJWYUTIKA-NRFANRHFSA-N
XLogP4.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (CID 25263185) is (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is CN([C@@H](Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The InChIKey is AWFCEGJWYUTIKA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20ClNO4S/c1-24(21(22(25)26)15-16-5-3-2-4-6-16)29(27,28)20-13-9-18(10-14-20)17-7-11-19(23)12-8-17/h2-14,21H,15H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid has a molecular weight of 429.93 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 25263185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).