2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid

C14H19NO5S — CID 119223415

IUPAC2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cc1ccc(S(=O)(=O)CC)cc1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-3-12(14(17)18)15-13(16)9-10-5-7-11(8-6-10)21(19,20)4-2/h5-8,12H,3-4,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIQEOHHKRPWKSNX-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.00
Rot. Bonds7

About 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid

2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid (PubChem CID 119223415) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid
PubChem CID119223415
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cc1ccc(S(=O)(=O)CC)cc1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-3-12(14(17)18)15-13(16)9-10-5-7-11(8-6-10)21(19,20)4-2/h5-8,12H,3-4,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIQEOHHKRPWKSNX-UHFFFAOYSA-N
XLogP1.00
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119363039
2-[[2-[4-(ethylsulfamoyl)phenyl]acetyl]amino]-3-phenylpropanoic acid
CID 120512118
N-butan-2-yl-2-(4-methylsulfonylphenyl)acetamide
CID 110771263
(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]pentanoic acid
CID 107564044
(2R)-2-[[2-(4-acetamidophenyl)acetyl]amino]pentanoic acid
CID 107563002
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
CID 120615590
2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid
CID 119223647
2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid
CID 82926769
4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229254
2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid
CID 43386785
2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43100976
2-[[2-(4-chlorophenyl)acetyl]amino]-3-methoxypropanoic acid
CID 81077193

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid (CID 119223415) is 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid is CCC(NC(=O)Cc1ccc(S(=O)(=O)CC)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid?
The InChIKey is IQEOHHKRPWKSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-12(14(17)18)15-13(16)9-10-5-7-11(8-6-10)21(19,20)4-2/h5-8,12H,3-4,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid?
2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 119223415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).