2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid

C13H19NO5S — CID 63246185

IUPAC2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid
SMILESCCOCCS(=O)(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO5S/c1-2-19-8-9-20(17,18)14-12(13(15)16)10-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3,(H,15,16)
InChIKeyMPSCROPDUYPGFU-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.64
Rot. Bonds9

About 2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid

2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid (PubChem CID 63246185) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid
PubChem CID63246185
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid
SMILESCCOCCS(=O)(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO5S/c1-2-19-8-9-20(17,18)14-12(13(15)16)10-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3,(H,15,16)
InChIKeyMPSCROPDUYPGFU-UHFFFAOYSA-N
XLogP0.64
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.64
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

2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61359341
2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61457000
(2R)-2-[(2-methoxy-3-phenylpropyl)sulfonylamino]-3-phenylpropanoic acid
CID 122103385
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid
CID 30046268
(2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid
CID 104929105
2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
CID 176961767
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid
CID 122067769
(2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one
CID 159933246
methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate
CID 116815015

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid (CID 63246185) is 2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid is CCOCCS(=O)(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid?
The InChIKey is MPSCROPDUYPGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-2-19-8-9-20(17,18)14-12(13(15)16)10-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3,(H,15,16).
What are the key properties of 2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid?
2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 63246185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).