(2R)-2-amino-3-[1-(3,4-dichlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid

C23H21Cl2NO2S — CID 66572330

IUPAC(2R)-2-amino-3-[1-(3,4-dichlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid
SMILESN[C@@H](CSC(Cc1ccccc1)(c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C23H21Cl2NO2S/c24-19-12-11-18(13-20(19)25)23(17-9-5-2-6-10-17,29-15-21(26)22(27)28)14-16-7-3-1-4-8-16/h1-13,21H,14-15,26H2,(H,27,28)/t21-,23?/m0/s1
InChIKeySVYAJSPCPSKHJH-BBQAJUCSSA-N
MW446.40 g/mol
LogP5.62
Rot. Bonds8

About (2R)-2-amino-3-[1-(3,4-dichlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid

(2R)-2-amino-3-[1-(3,4-dichlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid (PubChem CID 66572330) has the molecular formula C23H21Cl2NO2S and a molecular weight of 446.40 g/mol. Its IUPAC name is (2R)-2-amino-3-[1-(3,4-dichlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[1-(3,4-dichlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid
PubChem CID66572330
Molecular FormulaC23H21Cl2NO2S
Molecular Weight446.40 g/mol
Exact Mass445.07
IUPAC Name(2R)-2-amino-3-[1-(3,4-dichlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid
SMILESN[C@@H](CSC(Cc1ccccc1)(c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C23H21Cl2NO2S/c24-19-12-11-18(13-20(19)25)23(17-9-5-2-6-10-17,29-15-21(26)22(27)28)14-16-7-3-1-4-8-16/h1-13,21H,14-15,26H2,(H,27,28)/t21-,23?/m0/s1
InChIKeySVYAJSPCPSKHJH-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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Related Compounds

(2R)-2-amino-3-{[9-(4-chlorophenyl)-9H-fluoren-9-yl]sulfanyl}propanoic acid
CID 3246446
(2r)-2-Amino-3-[(4-Chlorophenyl)-Diphenyl-Methyl]sulfanyl-Propanoic Acid
CID 21140145
4-(2,3-Dichlorobenzylthio)-2-aminobutanoic acid
CID 44408224
4-(3,4-Dichlorobenzylthio)-2-aminobutanoic acid
CID 44408336
(2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid
CID 122195345
(2R)-2-azaniumyl-3-[(4-chlorophenyl)-diphenylmethyl]sulfanylpropanoate
CID 72199506
4-(2,3,4-Trichlorobenzylthio)-2-aminobutanoic acid
CID 44408334
(2R)-2-amino-3-[(3-chlorophenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 57326474
(2R)-2-amino-3-[1-(3-chlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid
CID 66572324
(2R)-2-amino-3-[1-(4-chlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid
CID 66572327
(2R)-2-amino-3-[1-(3-chlorophenyl)-1-(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid
CID 66572331
(2R)-2-amino-3-[1,1-bis(4-chlorophenyl)-2-phenylethyl]sulfanylpropanoic acid
CID 66572333

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[1-(3,4-dichlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[1-(3,4-dichlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid (CID 66572330) is (2R)-2-amino-3-[1-(3,4-dichlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[1-(3,4-dichlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[1-(3,4-dichlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid is N[C@@H](CSC(Cc1ccccc1)(c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[1-(3,4-dichlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid?
The InChIKey is SVYAJSPCPSKHJH-BBQAJUCSSA-N. The full InChI is InChI=1S/C23H21Cl2NO2S/c24-19-12-11-18(13-20(19)25)23(17-9-5-2-6-10-17,29-15-21(26)22(27)28)14-16-7-3-1-4-8-16/h1-13,21H,14-15,26H2,(H,27,28)/t21-,23?/m0/s1.
What are the key properties of (2R)-2-amino-3-[1-(3,4-dichlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[1-(3,4-dichlorophenyl)-1,2-diphenylethyl]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-(3,4-dichlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid is sourced from PubChem (CID 66572330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).