2-[(3-ethoxy-2-methylpropyl)sulfonyl-methylamino]acetic acid

C9H19NO5S — CID 122067715

IUPAC2-[(3-ethoxy-2-methylpropyl)sulfonyl-methylamino]acetic acid
SMILESCCOCC(C)CS(=O)(=O)N(C)CC(=O)O
InChIInChI=1S/C9H19NO5S/c1-4-15-6-8(2)7-16(13,14)10(3)5-9(11)12/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyYDJCQLXCSDHMMN-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.01
Rot. Bonds8

About 2-[(3-ethoxy-2-methylpropyl)sulfonyl-methylamino]acetic acid

2-[(3-ethoxy-2-methylpropyl)sulfonyl-methylamino]acetic acid (PubChem CID 122067715) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[(3-ethoxy-2-methylpropyl)sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-2-methylpropyl)sulfonyl-methylamino]acetic acid
PubChem CID122067715
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Name2-[(3-ethoxy-2-methylpropyl)sulfonyl-methylamino]acetic acid
SMILESCCOCC(C)CS(=O)(=O)N(C)CC(=O)O
InChIInChI=1S/C9H19NO5S/c1-4-15-6-8(2)7-16(13,14)10(3)5-9(11)12/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyYDJCQLXCSDHMMN-UHFFFAOYSA-N
XLogP0.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-2-methylpropyl)sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[(3-ethoxy-2-methylpropyl)sulfonyl-methylamino]acetic acid (CID 122067715) is 2-[(3-ethoxy-2-methylpropyl)sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-ethoxy-2-methylpropyl)sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(3-ethoxy-2-methylpropyl)sulfonyl-methylamino]acetic acid is CCOCC(C)CS(=O)(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[(3-ethoxy-2-methylpropyl)sulfonyl-methylamino]acetic acid?
The InChIKey is YDJCQLXCSDHMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S/c1-4-15-6-8(2)7-16(13,14)10(3)5-9(11)12/h8H,4-7H2,1-3H3,(H,11,12).
What are the key properties of 2-[(3-ethoxy-2-methylpropyl)sulfonyl-methylamino]acetic acid?
2-[(3-ethoxy-2-methylpropyl)sulfonyl-methylamino]acetic acid has a molecular weight of 253.32 g/mol, XLogP of 0.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-2-methylpropyl)sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 122067715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).