3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid

C14H19NO6S — CID 119220935

IUPAC3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid
SMILESCOCCS(=O)(=O)c1ccc(C(=O)NC(C)CC(=O)O)cc1
InChIInChI=1S/C14H19NO6S/c1-10(9-13(16)17)15-14(18)11-3-5-12(6-4-11)22(19,20)8-7-21-2/h3-6,10H,7-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyMFIHHSVPNOEPJH-UHFFFAOYSA-N
MW329.37 g/mol
LogP0.70
Rot. Bonds8

About 3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid

3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid (PubChem CID 119220935) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid
PubChem CID119220935
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid
SMILESCOCCS(=O)(=O)c1ccc(C(=O)NC(C)CC(=O)O)cc1
InChIInChI=1S/C14H19NO6S/c1-10(9-13(16)17)15-14(18)11-3-5-12(6-4-11)22(19,20)8-7-21-2/h3-6,10H,7-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyMFIHHSVPNOEPJH-UHFFFAOYSA-N
XLogP0.70
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid
CID 119220917
(2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119366395
4-(2-methoxyethylsulfonyl)-N-methylsulfonylbenzamide
CID 56800656
N-[(2S)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]-4-(2-methoxyethylsulfonyl)benzamide
CID 95778205
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119192904
1-N,4-N-bis[(2R)-1-methoxypropan-2-yl]benzene-1,4-dicarboxamide
CID 25476067
3-[(4-fluorobenzoyl)amino]butanoic acid
CID 43240591
3-[(4-iodobenzoyl)amino]butanoic acid
CID 43240598
3-[(4-tert-butylbenzoyl)amino]butanoic acid
CID 18370033
4-(benzenesulfonamido)-N-(1-methoxypropan-2-yl)benzamide
CID 6459980
(3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid
CID 9454173

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid?
The IUPAC name of 3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid (CID 119220935) is 3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid is COCCS(=O)(=O)c1ccc(C(=O)NC(C)CC(=O)O)cc1.
What is the InChIKey of 3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid?
The InChIKey is MFIHHSVPNOEPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-10(9-13(16)17)15-14(18)11-3-5-12(6-4-11)22(19,20)8-7-21-2/h3-6,10H,7-9H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid?
3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid has a molecular weight of 329.37 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 119220935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).