2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid

C23H23NO3S — CID 141263860

IUPAC2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid
SMILESCOc1ccc(CSCC(N)C(=O)O)c(-c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C23H23NO3S/c1-27-18-12-11-17(14-28-15-22(24)23(25)26)21(13-18)20-10-6-5-9-19(20)16-7-3-2-4-8-16/h2-13,22H,14-15,24H2,1H3,(H,25,26)
InChIKeyFXOOUYXGEPGEGL-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.67
Rot. Bonds8

About 2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid

2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid (PubChem CID 141263860) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid
PubChem CID141263860
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid
SMILESCOc1ccc(CSCC(N)C(=O)O)c(-c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C23H23NO3S/c1-27-18-12-11-17(14-28-15-22(24)23(25)26)21(13-18)20-10-6-5-9-19(20)16-7-3-2-4-8-16/h2-13,22H,14-15,24H2,1H3,(H,25,26)
InChIKeyFXOOUYXGEPGEGL-UHFFFAOYSA-N
XLogP4.67
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
(2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 70542602
(2R)-2-amino-3-(6-methoxy-2-phenylquinolin-4-yl)sulfanylpropanoic acid
CID 95185798
2-amino-3-(6-methoxy-2-phenylquinolin-4-yl)sulfanylpropanoic acid
CID 53334919
2-amino-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385560
2-amino-3-(2-bromo-4-methoxyphenyl)propanoic acid
CID 82626061
2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid
CID 24698640
3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid
CID 102876891
(5-methoxy-2-phenylphenyl) carbamate
CID 121375018
(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 107773108
(2S)-2-amino-3-[4-(4-methoxy-2-methylphenyl)phenyl]propanoic acid
CID 67243066
2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride
CID 126459934

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid (CID 141263860) is 2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid is COc1ccc(CSCC(N)C(=O)O)c(-c2ccccc2-c2ccccc2)c1.
What is the InChIKey of 2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is FXOOUYXGEPGEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-27-18-12-11-17(14-28-15-22(24)23(25)26)21(13-18)20-10-6-5-9-19(20)16-7-3-2-4-8-16/h2-13,22H,14-15,24H2,1H3,(H,25,26).
What are the key properties of 2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid?
2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 393.51 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 141263860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).