2-[bis(2-hydroperoxyethyl)amino]-3-hydroxy-2-methylpropanoic acid

C8H17NO7 — CID 59937840

IUPAC2-[bis(2-hydroperoxyethyl)amino]-3-hydroxy-2-methylpropanoic acid
SMILESCC(CO)(C(=O)O)N(CCOO)CCOO
InChIInChI=1S/C8H17NO7/c1-8(6-10,7(11)12)9(2-4-15-13)3-5-16-14/h10,13-14H,2-6H2,1H3,(H,11,12)
InChIKeyNRSRJYYOFIZAAU-UHFFFAOYSA-N
MW239.22 g/mol
LogP-0.90
Rot. Bonds9

About 2-[bis(2-hydroperoxyethyl)amino]-3-hydroxy-2-methylpropanoic acid

2-[bis(2-hydroperoxyethyl)amino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 59937840) has the molecular formula C8H17NO7 and a molecular weight of 239.22 g/mol. Its IUPAC name is 2-[bis(2-hydroperoxyethyl)amino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[bis(2-hydroperoxyethyl)amino]-3-hydroxy-2-methylpropanoic acid
PubChem CID59937840
Molecular FormulaC8H17NO7
Molecular Weight239.22 g/mol
Exact Mass239.10
IUPAC Name2-[bis(2-hydroperoxyethyl)amino]-3-hydroxy-2-methylpropanoic acid
SMILESCC(CO)(C(=O)O)N(CCOO)CCOO
InChIInChI=1S/C8H17NO7/c1-8(6-10,7(11)12)9(2-4-15-13)3-5-16-14/h10,13-14H,2-6H2,1H3,(H,11,12)
InChIKeyNRSRJYYOFIZAAU-UHFFFAOYSA-N
XLogP-0.90
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroperoxyethyl)amino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-[bis(2-hydroperoxyethyl)amino]-3-hydroxy-2-methylpropanoic acid (CID 59937840) is 2-[bis(2-hydroperoxyethyl)amino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[bis(2-hydroperoxyethyl)amino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-[bis(2-hydroperoxyethyl)amino]-3-hydroxy-2-methylpropanoic acid is CC(CO)(C(=O)O)N(CCOO)CCOO.
What is the InChIKey of 2-[bis(2-hydroperoxyethyl)amino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is NRSRJYYOFIZAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO7/c1-8(6-10,7(11)12)9(2-4-15-13)3-5-16-14/h10,13-14H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-[bis(2-hydroperoxyethyl)amino]-3-hydroxy-2-methylpropanoic acid?
2-[bis(2-hydroperoxyethyl)amino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 239.22 g/mol, XLogP of -0.90, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroperoxyethyl)amino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 59937840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).