2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid

C17H22N2O6S — CID 108731731

IUPAC2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)Cc1noc2c(C)cc(C)cc12)C(=O)O
InChIInChI=1S/C17H22N2O6S/c1-4-26(23,24)6-5-13(17(21)22)18-15(20)9-14-12-8-10(2)7-11(3)16(12)25-19-14/h7-8,13H,4-6,9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyWCEHTKSUCORHSX-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.38
Rot. Bonds8

About 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid

2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid (PubChem CID 108731731) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid
PubChem CID108731731
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)Cc1noc2c(C)cc(C)cc12)C(=O)O
InChIInChI=1S/C17H22N2O6S/c1-4-26(23,24)6-5-13(17(21)22)18-15(20)9-14-12-8-10(2)7-11(3)16(12)25-19-14/h7-8,13H,4-6,9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyWCEHTKSUCORHSX-UHFFFAOYSA-N
XLogP1.38
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid with MolForge

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Related Compounds

2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid
CID 108794587
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(2-hydroxyethyl)acetamide
CID 108806273
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 108737269
methyl 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 108806159
2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
CID 108805961
3-hydroxy-2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]propanoic acid
CID 108803195
2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
CID 108804264
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(3-methyl-2-pyridinyl)acetamide
CID 108806118
N-(4-acetylphenyl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108806192
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 108806164
trans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108732395
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(2-iodophenyl)acetamide
CID 108794539

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid?
The IUPAC name of 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid (CID 108731731) is 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid?
The canonical SMILES for 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid is CCS(=O)(=O)CCC(NC(=O)Cc1noc2c(C)cc(C)cc12)C(=O)O.
What is the InChIKey of 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid?
The InChIKey is WCEHTKSUCORHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-4-26(23,24)6-5-13(17(21)22)18-15(20)9-14-12-8-10(2)7-11(3)16(12)25-19-14/h7-8,13H,4-6,9H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid?
2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid has a molecular weight of 382.44 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid is sourced from PubChem (CID 108731731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).