2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid

C16H23NO6S — CID 119192904

IUPAC2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid
SMILESCOCCS(=O)(=O)c1ccc(C(=O)N(CC(=O)O)CC(C)C)cc1
InChIInChI=1S/C16H23NO6S/c1-12(2)10-17(11-15(18)19)16(20)13-4-6-14(7-5-13)24(21,22)9-8-23-3/h4-7,12H,8-11H2,1-3H3,(H,18,19)
InChIKeySCPSUMDHNHERSP-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.29
Rot. Bonds9

About 2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid

2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid (PubChem CID 119192904) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid
PubChem CID119192904
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid
SMILESCOCCS(=O)(=O)c1ccc(C(=O)N(CC(=O)O)CC(C)C)cc1
InChIInChI=1S/C16H23NO6S/c1-12(2)10-17(11-15(18)19)16(20)13-4-6-14(7-5-13)24(21,22)9-8-23-3/h4-7,12H,8-11H2,1-3H3,(H,18,19)
InChIKeySCPSUMDHNHERSP-UHFFFAOYSA-N
XLogP1.29
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(butan-2-ylsulfamoyl)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119192606
2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119193442
3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid
CID 119220935
N-(2-methoxyethyl)-4-[methyl(propan-2-yl)sulfamoyl]-N-(2-methylpropyl)benzamide
CID 134062483
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
2-[(3-methoxy-4-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 62033906
2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid
CID 55147819
1-N,1-N,4-N,4-N-tetrakis(2-methylpropyl)benzene-1,4-dicarboxamide
CID 3616296
2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid
CID 119193093
4-(2-methoxyethylsulfonyl)-N-methylsulfonylbenzamide
CID 56800656
4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484418
methyl 4-[2-methoxyethyl(2-methylpropyl)carbamoyl]benzoate
CID 134059038

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid (CID 119192904) is 2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid is COCCS(=O)(=O)c1ccc(C(=O)N(CC(=O)O)CC(C)C)cc1.
What is the InChIKey of 2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid?
The InChIKey is SCPSUMDHNHERSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-12(2)10-17(11-15(18)19)16(20)13-4-6-14(7-5-13)24(21,22)9-8-23-3/h4-7,12H,8-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid?
2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid has a molecular weight of 357.43 g/mol, XLogP of 1.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 119192904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).