bis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid

C12H30N4O14S — CID 173182675

IUPACbis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid
SMILESNOCC(CO)(CO)NCC(=O)O.NOCC(CO)(CO)NCC(=O)O.O=S(=O)(O)O
InChIInChI=1S/2C6H14N2O5.H2O4S/c2*7-13-4-6(2-9,3-10)8-1-5(11)12;1-5(2,3)4/h2*8-10H,1-4,7H2,(H,11,12);(H2,1,2,3,4)
InChIKeyYPUIWZARKGHLRZ-UHFFFAOYSA-N
MW486.45 g/mol
LogP-6.10
Rot. Bonds14

About bis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid

bis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid (PubChem CID 173182675) has the molecular formula C12H30N4O14S and a molecular weight of 486.45 g/mol. Its IUPAC name is bis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid.

Molecular Properties

Compound Namebis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid
PubChem CID173182675
Molecular FormulaC12H30N4O14S
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC Namebis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid
SMILESNOCC(CO)(CO)NCC(=O)O.NOCC(CO)(CO)NCC(=O)O.O=S(=O)(O)O
InChIInChI=1S/2C6H14N2O5.H2O4S/c2*7-13-4-6(2-9,3-10)8-1-5(11)12;1-5(2,3)4/h2*8-10H,1-4,7H2,(H,11,12);(H2,1,2,3,4)
InChIKeyYPUIWZARKGHLRZ-UHFFFAOYSA-N
XLogP-6.10
TPSA324.68 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.45
LogP ≤ 5-6.10
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[1-aminophosphanyloxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid
CID 88728987
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-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid
CID 54524279
sodium;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;azide
CID 175526347
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(methylamino)acetic acid
CID 23451902
tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid
CID 173011257
2-(carboxyamino)acetic acid;sulfuric acid
CID 87228691
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetate
CID 18320032
methyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetate
CID 54443820
2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid
CID 107853969
3-amino-3-oxopropanoic acid;sulfuric acid
CID 71430427

Frequently Asked Questions

What is the IUPAC name of bis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid?
The IUPAC name of bis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid (CID 173182675) is bis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid.
What is the SMILES notation for bis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid?
The canonical SMILES for bis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid is NOCC(CO)(CO)NCC(=O)O.NOCC(CO)(CO)NCC(=O)O.O=S(=O)(O)O.
What is the InChIKey of bis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid?
The InChIKey is YPUIWZARKGHLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14N2O5.H2O4S/c2*7-13-4-6(2-9,3-10)8-1-5(11)12;1-5(2,3)4/h2*8-10H,1-4,7H2,(H,11,12);(H2,1,2,3,4).
What are the key properties of bis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid?
bis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid has a molecular weight of 486.45 g/mol, XLogP of -6.10, 14 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[1-aminooxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid);sulfuric acid is sourced from PubChem (CID 173182675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).