2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate

C6H13NO5 — CID 6992779

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate
SMILESO=C([O-])C[NH2+]C(CO)(CO)CO
InChIInChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)
InChIKeySEQKRHFRPICQDD-UHFFFAOYSA-N
MW179.17 g/mol
LogP-4.98
Rot. Bonds6

About 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate (PubChem CID 6992779) has the molecular formula C6H13NO5 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate
PubChem CID6992779
Molecular FormulaC6H13NO5
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate
SMILESO=C([O-])C[NH2+]C(CO)(CO)CO
InChIInChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)
InChIKeySEQKRHFRPICQDD-UHFFFAOYSA-N
XLogP-4.98
TPSA117.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 5-4.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate (CID 6992779) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate is O=C([O-])C[NH2+]C(CO)(CO)CO.
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate?
The InChIKey is SEQKRHFRPICQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12).
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate has a molecular weight of 179.17 g/mol, XLogP of -4.98, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate is sourced from PubChem (CID 6992779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).