2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid

C16H31NO6S — CID 146951884

IUPAC2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCNC(=O)CS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C16H31NO6S/c1-14(2,3)11-16(7,15(4,5)6)13(19)23-9-8-17-12(18)10-24(20,21)22/h8-11H2,1-7H3,(H,17,18)(H,20,21,22)
InChIKeyAIWRPDQCBDOMRQ-UHFFFAOYSA-N
MW365.49 g/mol
LogP2.02
Rot. Bonds7

About 2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid

2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid (PubChem CID 146951884) has the molecular formula C16H31NO6S and a molecular weight of 365.49 g/mol. Its IUPAC name is 2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid
PubChem CID146951884
Molecular FormulaC16H31NO6S
Molecular Weight365.49 g/mol
Exact Mass365.19
IUPAC Name2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCNC(=O)CS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C16H31NO6S/c1-14(2,3)11-16(7,15(4,5)6)13(19)23-9-8-17-12(18)10-24(20,21)22/h8-11H2,1-7H3,(H,17,18)(H,20,21,22)
InChIKeyAIWRPDQCBDOMRQ-UHFFFAOYSA-N
XLogP2.02
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid (CID 146951884) is 2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid is CC(C)(C)CC(C)(C(=O)OCCNC(=O)CS(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid?
The InChIKey is AIWRPDQCBDOMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO6S/c1-14(2,3)11-16(7,15(4,5)6)13(19)23-9-8-17-12(18)10-24(20,21)22/h8-11H2,1-7H3,(H,17,18)(H,20,21,22).
What are the key properties of 2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid?
2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid has a molecular weight of 365.49 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 146951884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).