2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid

C9H19NO5S — CID 63245503

IUPAC2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid
SMILESCCOCCS(=O)(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C9H19NO5S/c1-4-15-5-6-16(13,14)10-8(7(2)3)9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12)
InChIKeyLUCIMYHCJMCVKV-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.05
Rot. Bonds8

About 2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid

2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid (PubChem CID 63245503) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid
PubChem CID63245503
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Name2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid
SMILESCCOCCS(=O)(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C9H19NO5S/c1-4-15-5-6-16(13,14)10-8(7(2)3)9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12)
InChIKeyLUCIMYHCJMCVKV-UHFFFAOYSA-N
XLogP0.05
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid
CID 122067769
N-butan-2-yl-2-ethoxyethanesulfonamide
CID 62732367
2-(4-methoxybutylsulfonylamino)-3-methylbutanoic acid
CID 122067962
3-methyl-2-(3-methylbutylsulfonylamino)butanoic acid
CID 63856585
2-(2-ethoxyethylamino)-3-methylbutanoic acid
CID 43468734
N-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide
CID 114294798
N-(1-chloropropan-2-yl)-2-ethoxyethanesulfonamide
CID 65031065
2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 63246185
2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid
CID 119349059
N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide
CID 83179051
(2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid
CID 79013654
3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid
CID 43354101

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid (CID 63245503) is 2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid is CCOCCS(=O)(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid?
The InChIKey is LUCIMYHCJMCVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S/c1-4-15-5-6-16(13,14)10-8(7(2)3)9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid?
2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid has a molecular weight of 253.32 g/mol, XLogP of 0.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 63245503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).