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

C20H23NO4S — CID 119241310

IUPAC3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESCOC(C)(C(=O)Nc1cccc(CSCCC(=O)O)c1)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-20(25-2,16-8-4-3-5-9-16)19(24)21-17-10-6-7-15(13-17)14-26-12-11-18(22)23/h3-10,13H,11-12,14H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyQFHLBCLBFRNKGO-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.89
Rot. Bonds9

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

3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 119241310) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID119241310
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESCOC(C)(C(=O)Nc1cccc(CSCCC(=O)O)c1)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-20(25-2,16-8-4-3-5-9-16)19(24)21-17-10-6-7-15(13-17)14-26-12-11-18(22)23/h3-10,13H,11-12,14H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyQFHLBCLBFRNKGO-UHFFFAOYSA-N
XLogP3.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
(2S)-N-[(3-acetamidophenyl)methyl]-2-methoxy-2-phenylpropanamide
CID 95614299
(2S)-2-methoxy-2-phenyl-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 95309999
3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241227
3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119240995
3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241277
3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241007
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241186
3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241060
2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid
CID 122079452

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid (CID 119241310) is 3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid is COC(C)(C(=O)Nc1cccc(CSCCC(=O)O)c1)c1ccccc1.
What is the InChIKey of 3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is QFHLBCLBFRNKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-20(25-2,16-8-4-3-5-9-16)19(24)21-17-10-6-7-15(13-17)14-26-12-11-18(22)23/h3-10,13H,11-12,14H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 373.47 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119241310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).