octakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid)

C22H54N10O22 — CID 157446719

IUPACoctakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid)
SMILESNCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O
InChIInChI=1S/2C3H7NO3.8C2H5NO2/c2*4-2(1-5)3(6)7;8*3-1-2(4)5/h2*2,5H,1,4H2,(H,6,7);8*1,3H2,(H,4,5)/t2*2-;;;;;;;;/m00......../s1
InChIKeyBSHRYEASYASQJZ-KIBAALDUSA-N
MW810.72 g/mol
LogP-10.98
Rot. Bonds12

About octakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid)

octakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid) (PubChem CID 157446719) has the molecular formula C22H54N10O22 and a molecular weight of 810.72 g/mol. Its IUPAC name is octakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid).

Molecular Properties

Compound Nameoctakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid)
PubChem CID157446719
Molecular FormulaC22H54N10O22
Molecular Weight810.72 g/mol
Exact Mass810.34
IUPAC Nameoctakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid)
SMILESNCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O
InChIInChI=1S/2C3H7NO3.8C2H5NO2/c2*4-2(1-5)3(6)7;8*3-1-2(4)5/h2*2,5H,1,4H2,(H,6,7);8*1,3H2,(H,4,5)/t2*2-;;;;;;;;/m00......../s1
InChIKeyBSHRYEASYASQJZ-KIBAALDUSA-N
XLogP-10.98
TPSA673.66 Ų
H-Bond Donors22
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.72
LogP ≤ 5-10.98
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1022

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Related Compounds

bis(2-aminoacetic acid);(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 158988010
(2S)-2-amino-3-hydroxy(1,2,3-13C3)propanoic acid
CID 71309922
CID 157089134
CID 157089134
2-amino-3-hydroxypropanoic acid;oxalic acid
CID 174377676
2-amino-3-hydroxypropanoic acid;urea
CID 90283765
(2S)-2-aminobutanedioic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 162130490
bis(2-aminoacetic acid);bis(2-aminobutanedioic acid)
CID 174810745
2-aminoacetic acid;2-aminobutanedioic acid
CID 18761839
2-amino-3-hydroxypropanoic acid;aminophosphonic acid
CID 118456390
(2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid
CID 87840009
(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87207256
trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate
CID 173145098

Frequently Asked Questions

What is the IUPAC name of octakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid)?
The IUPAC name of octakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid) (CID 157446719) is octakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid).
What is the SMILES notation for octakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid)?
The canonical SMILES for octakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid) is NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O.
What is the InChIKey of octakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid)?
The InChIKey is BSHRYEASYASQJZ-KIBAALDUSA-N. The full InChI is InChI=1S/2C3H7NO3.8C2H5NO2/c2*4-2(1-5)3(6)7;8*3-1-2(4)5/h2*2,5H,1,4H2,(H,6,7);8*1,3H2,(H,4,5)/t2*2-;;;;;;;;/m00......../s1.
What are the key properties of octakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid)?
octakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid) has a molecular weight of 810.72 g/mol, XLogP of -10.98, 12 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid) is sourced from PubChem (CID 157446719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).