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

C23H22ClNO2S — CID 66572327

IUPAC(2R)-2-amino-3-[1-(4-chlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid
SMILESN[C@@H](CSC(Cc1ccccc1)(c1ccccc1)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C23H22ClNO2S/c24-20-13-11-19(12-14-20)23(18-9-5-2-6-10-18,28-16-21(25)22(26)27)15-17-7-3-1-4-8-17/h1-14,21H,15-16,25H2,(H,26,27)/t21-,23?/m0/s1
InChIKeyKYNILLMSOZOSFT-BBQAJUCSSA-N
MW411.95 g/mol
LogP4.97
Rot. Bonds8

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

(2R)-2-amino-3-[1-(4-chlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid (PubChem CID 66572327) has the molecular formula C23H22ClNO2S and a molecular weight of 411.95 g/mol. Its IUPAC name is (2R)-2-amino-3-[1-(4-chlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[1-(4-chlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid
PubChem CID66572327
Molecular FormulaC23H22ClNO2S
Molecular Weight411.95 g/mol
Exact Mass411.11
IUPAC Name(2R)-2-amino-3-[1-(4-chlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid
SMILESN[C@@H](CSC(Cc1ccccc1)(c1ccccc1)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C23H22ClNO2S/c24-20-13-11-19(12-14-20)23(18-9-5-2-6-10-18,28-16-21(25)22(26)27)15-17-7-3-1-4-8-17/h1-14,21H,15-16,25H2,(H,26,27)/t21-,23?/m0/s1
InChIKeyKYNILLMSOZOSFT-BBQAJUCSSA-N
XLogP4.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.95
LogP ≤ 54.97
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-(4-chlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[1-(4-chlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid (CID 66572327) is (2R)-2-amino-3-[1-(4-chlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[1-(4-chlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[1-(4-chlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid is N[C@@H](CSC(Cc1ccccc1)(c1ccccc1)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[1-(4-chlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid?
The InChIKey is KYNILLMSOZOSFT-BBQAJUCSSA-N. The full InChI is InChI=1S/C23H22ClNO2S/c24-20-13-11-19(12-14-20)23(18-9-5-2-6-10-18,28-16-21(25)22(26)27)15-17-7-3-1-4-8-17/h1-14,21H,15-16,25H2,(H,26,27)/t21-,23?/m0/s1.
What are the key properties of (2R)-2-amino-3-[1-(4-chlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[1-(4-chlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid has a molecular weight of 411.95 g/mol, XLogP of 4.97, 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-(4-chlorophenyl)-1,2-diphenylethyl]sulfanylpropanoic acid is sourced from PubChem (CID 66572327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).