(2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid

C23H21Cl2NO2S — CID 66572331

IUPAC(2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid
SMILESN[C@@H](CSC(Cc1ccccc1)(c1ccc(Cl)cc1)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C23H21Cl2NO2S/c24-19-11-9-17(10-12-19)23(29-15-21(26)22(27)28,14-16-5-2-1-3-6-16)18-7-4-8-20(25)13-18/h1-13,21H,14-15,26H2,(H,27,28)/t21-,23?/m0/s1
InChIKeyIWWVAZMDKATSOE-BBQAJUCSSA-N
MW446.40 g/mol
LogP5.62
Rot. Bonds8

About (2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid

(2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid (PubChem CID 66572331) has the molecular formula C23H21Cl2NO2S and a molecular weight of 446.40 g/mol. Its IUPAC name is (2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid
PubChem CID66572331
Molecular FormulaC23H21Cl2NO2S
Molecular Weight446.40 g/mol
Exact Mass445.07
IUPAC Name(2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid
SMILESN[C@@H](CSC(Cc1ccccc1)(c1ccc(Cl)cc1)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C23H21Cl2NO2S/c24-19-11-9-17(10-12-19)23(29-15-21(26)22(27)28,14-16-5-2-1-3-6-16)18-7-4-8-20(25)13-18/h1-13,21H,14-15,26H2,(H,27,28)/t21-,23?/m0/s1
InChIKeyIWWVAZMDKATSOE-BBQAJUCSSA-N
XLogP5.62
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid (CID 66572331) is (2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid is N[C@@H](CSC(Cc1ccccc1)(c1ccc(Cl)cc1)c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid?
The InChIKey is IWWVAZMDKATSOE-BBQAJUCSSA-N. The full InChI is InChI=1S/C23H21Cl2NO2S/c24-19-11-9-17(10-12-19)23(29-15-21(26)22(27)28,14-16-5-2-1-3-6-16)18-7-4-8-20(25)13-18/h1-13,21H,14-15,26H2,(H,27,28)/t21-,23?/m0/s1.
What are the key properties of (2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid has a molecular weight of 446.40 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid is sourced from PubChem (CID 66572331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).