2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid

C13H17NO6S — CID 61457000

IUPAC2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCCOC(=O)CS(=O)(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-2-20-12(15)9-21(18,19)14-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,16,17)
InChIKeyJVUAXUSZGMKOBT-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.16
Rot. Bonds8

About 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid

2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 61457000) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID61457000
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCCOC(=O)CS(=O)(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-2-20-12(15)9-21(18,19)14-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,16,17)
InChIKeyJVUAXUSZGMKOBT-UHFFFAOYSA-N
XLogP0.16
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61359341
2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 63246185
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
(2R)-3-(4-hydroxyphenyl)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]propanoic acid
CID 104904509
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
5-amino-2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-5-oxopentanoic acid
CID 61456673
(2R)-2-[(2-methoxy-3-phenylpropyl)sulfonylamino]-3-phenylpropanoic acid
CID 122103385
(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 2185120
(2R)-3-phenyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
CID 1186780
2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
CID 176961767
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
(2R)-2-amino-3-phenylpropanoic acid;(2R)-2-(methanesulfonamido)-3-phenylpropanoic acid
CID 22867971

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid (CID 61457000) is 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid is CCOC(=O)CS(=O)(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is JVUAXUSZGMKOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-2-20-12(15)9-21(18,19)14-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,16,17).
What are the key properties of 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid?
2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 61457000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).