2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate

C5H12N2O11S2 — CID 158750704

IUPAC2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate
SMILESNCC(=O)OCC(N)C(=O)O.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C5H10N2O4.H2O7S2/c6-1-4(8)11-2-3(7)5(9)10;1-8(2,3)7-9(4,5)6/h3H,1-2,6-7H2,(H,9,10);(H,1,2,3)(H,4,5,6)
InChIKeyINLDOKJRFMVMAY-UHFFFAOYSA-N
MW340.29 g/mol
LogP-3.49
Rot. Bonds6

About 2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate

2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate (PubChem CID 158750704) has the molecular formula C5H12N2O11S2 and a molecular weight of 340.29 g/mol. Its IUPAC name is 2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate.

Molecular Properties

Compound Name2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate
PubChem CID158750704
Molecular FormulaC5H12N2O11S2
Molecular Weight340.29 g/mol
Exact Mass339.99
IUPAC Name2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate
SMILESNCC(=O)OCC(N)C(=O)O.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C5H10N2O4.H2O7S2/c6-1-4(8)11-2-3(7)5(9)10;1-8(2,3)7-9(4,5)6/h3H,1-2,6-7H2,(H,9,10);(H,1,2,3)(H,4,5,6)
InChIKeyINLDOKJRFMVMAY-UHFFFAOYSA-N
XLogP-3.49
TPSA233.61 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 5-3.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(2-hydroxyacetyl)oxypropanoic acid
CID 45122522
(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid
CID 14218610
(2S)-2-amino-3-[(3R)-3-amino-3-hydroxypropanoyl]oxypropanoic acid
CID 91534703
(2S)-2-amino-3-propanoyloxypropanoic acid
CID 56621340
[(2S)-2-amino-3-oxopentyl] 2-aminoacetate
CID 162175128
2-[(2S)-2-amino-2-carboxyethoxy]-2-oxoethanediazonium
CID 44563367
(2S)-2-amino-3-[(2R)-2-amino-2-carboxyethoxy]propanoic acid
CID 118658592
(2S)-3-acetyloxy-2-aminopropanoic acid
CID 88545588
2-amino-3-(3-aminopropoxy)propanoic acid
CID 18674791
2-amino-3-sulfooxysulfanylpropanoic acid
CID 19078881
(2S)-2-amino-3-octadecanoyloxypropanoic acid
CID 140580797
azane;sulfo 2-aminoacetate
CID 173374535

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate?
The IUPAC name of 2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate (CID 158750704) is 2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate.
What is the SMILES notation for 2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate?
The canonical SMILES for 2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate is NCC(=O)OCC(N)C(=O)O.O=S(=O)(O)OS(=O)(=O)O.
What is the InChIKey of 2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate?
The InChIKey is INLDOKJRFMVMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O4.H2O7S2/c6-1-4(8)11-2-3(7)5(9)10;1-8(2,3)7-9(4,5)6/h3H,1-2,6-7H2,(H,9,10);(H,1,2,3)(H,4,5,6).
What are the key properties of 2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate?
2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate has a molecular weight of 340.29 g/mol, XLogP of -3.49, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate is sourced from PubChem (CID 158750704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).