(2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid

C21H25NO6S — CID 59639976

IUPAC(2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(NC/C=C/c2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C21H25NO6S/c1-3-27-20(21(23)24)15-17-6-10-18(11-7-17)22-14-4-5-16-8-12-19(13-9-16)28-29(2,25)26/h4-13,20,22H,3,14-15H2,1-2H3,(H,23,24)/b5-4+/t20-/m0/s1
InChIKeyFUEUYPMOEQMXNB-SGSXCFNPSA-N
MW419.50 g/mol
LogP3.18
Rot. Bonds11

About (2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid (PubChem CID 59639976) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid
PubChem CID59639976
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name(2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(NC/C=C/c2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C21H25NO6S/c1-3-27-20(21(23)24)15-17-6-10-18(11-7-17)22-14-4-5-16-8-12-19(13-9-16)28-29(2,25)26/h4-13,20,22H,3,14-15H2,1-2H3,(H,23,24)/b5-4+/t20-/m0/s1
InChIKeyFUEUYPMOEQMXNB-SGSXCFNPSA-N
XLogP3.18
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate
CID 10217199
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid
CID 10439118
[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen
CID 153338414
(2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid
CID 91304700
3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 76723954
dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid
CID 10370510
[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 123170529
magnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid;hydride
CID 173121412
(2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 16747684
2-ethoxy-3-phenylpropanoic acid
CID 54403311
bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid
CID 22988775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid (CID 59639976) is (2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(NC/C=C/c2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid?
The InChIKey is FUEUYPMOEQMXNB-SGSXCFNPSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-3-27-20(21(23)24)15-17-6-10-18(11-7-17)22-14-4-5-16-8-12-19(13-9-16)28-29(2,25)26/h4-13,20,22H,3,14-15H2,1-2H3,(H,23,24)/b5-4+/t20-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid has a molecular weight of 419.50 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 59639976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).