2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid

C16H23NO7S — CID 122067804

IUPAC2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCCOC(=O)c1cc(COC)cc(S(=O)(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C16H23NO7S/c1-5-24-16(20)12-6-11(9-23-4)7-13(8-12)25(21,22)17-14(10(2)3)15(18)19/h6-8,10,14,17H,5,9H2,1-4H3,(H,18,19)
InChIKeyWINCCIRWYCELRI-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.40
Rot. Bonds9

About 2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid

2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 122067804) has the molecular formula C16H23NO7S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID122067804
Molecular FormulaC16H23NO7S
Molecular Weight373.43 g/mol
Exact Mass373.12
IUPAC Name2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCCOC(=O)c1cc(COC)cc(S(=O)(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C16H23NO7S/c1-5-24-16(20)12-6-11(9-23-4)7-13(8-12)25(21,22)17-14(10(2)3)15(18)19/h6-8,10,14,17H,5,9H2,1-4H3,(H,18,19)
InChIKeyWINCCIRWYCELRI-UHFFFAOYSA-N
XLogP1.40
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021
2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 122067948
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 119126274
2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 122067850
3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate
CID 65380854
(3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103700
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
CID 51169036
ethyl 3-cyano-5-(methoxymethyl)benzoate
CID 22996220
3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 3476550
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 122067804) is 2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid is CCOC(=O)c1cc(COC)cc(S(=O)(=O)NC(C(=O)O)C(C)C)c1.
What is the InChIKey of 2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is WINCCIRWYCELRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO7S/c1-5-24-16(20)12-6-11(9-23-4)7-13(8-12)25(21,22)17-14(10(2)3)15(18)19/h6-8,10,14,17H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 373.43 g/mol, XLogP of 1.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122067804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).