2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid

C6H14NO8P — CID 54524279

IUPAC2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid
SMILESO=C(O)CNC(CO)(CO)COP(=O)(O)O
InChIInChI=1S/C6H14NO8P/c8-2-6(3-9,7-1-5(10)11)4-15-16(12,13)14/h7-9H,1-4H2,(H,10,11)(H2,12,13,14)
InChIKeyYSACPSOPCTVFDD-UHFFFAOYSA-N
MW259.15 g/mol
LogP-2.51
Rot. Bonds8

About 2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid

2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid (PubChem CID 54524279) has the molecular formula C6H14NO8P and a molecular weight of 259.15 g/mol. Its IUPAC name is 2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid
PubChem CID54524279
Molecular FormulaC6H14NO8P
Molecular Weight259.15 g/mol
Exact Mass259.05
IUPAC Name2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid
SMILESO=C(O)CNC(CO)(CO)COP(=O)(O)O
InChIInChI=1S/C6H14NO8P/c8-2-6(3-9,7-1-5(10)11)4-15-16(12,13)14/h7-9H,1-4H2,(H,10,11)(H2,12,13,14)
InChIKeyYSACPSOPCTVFDD-UHFFFAOYSA-N
XLogP-2.51
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.15
LogP ≤ 5-2.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;λ2-stannane
CID 173200141
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;hydrochloride
CID 22311667
2-[[1-aminophosphanyloxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid
CID 88728987
sodium;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;azide
CID 175526347
bis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid
CID 173182675
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(methylamino)acetic acid
CID 23451902
2-phosphonooxyethane-1,1,1-tricarboxylic acid
CID 87407138
2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
CID 18755950
[2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate
CID 121321605
tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid
CID 173011257
2,2,2-trichloroethyl dihydrogen phosphate
CID 5563
2-amino-2-methyl-3-phosphonooxypropanoic acid
CID 3964633

Frequently Asked Questions

What is the IUPAC name of 2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid (CID 54524279) is 2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid is O=C(O)CNC(CO)(CO)COP(=O)(O)O.
What is the InChIKey of 2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid?
The InChIKey is YSACPSOPCTVFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO8P/c8-2-6(3-9,7-1-5(10)11)4-15-16(12,13)14/h7-9H,1-4H2,(H,10,11)(H2,12,13,14).
What are the key properties of 2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid?
2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid has a molecular weight of 259.15 g/mol, XLogP of -2.51, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid is sourced from PubChem (CID 54524279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).