6-amino-3,3,4,4,5,5,6,6-octadeuteriohexanoic acid

C6H13NO2 — CID 46245160

IUPAC6-amino-3,3,4,4,5,5,6,6-octadeuteriohexanoic acid
SMILES[2H]C([2H])(N)C([2H])([2H])C([2H])([2H])C([2H])([2H])CC(=O)O
InChIInChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/i1D2,2D2,3D2,5D2
InChIKeySLXKOJJOQWFEFD-PYNBLEGVSA-N
MW139.22 g/mol
LogP0.59
Rot. Bonds5

About 6-amino-3,3,4,4,5,5,6,6-octadeuteriohexanoic acid

6-amino-3,3,4,4,5,5,6,6-octadeuteriohexanoic acid (PubChem CID 46245160) has the molecular formula C6H13NO2 and a molecular weight of 139.22 g/mol. Its IUPAC name is 6-amino-3,3,4,4,5,5,6,6-octadeuteriohexanoic acid.

Molecular Properties

Compound Name6-amino-3,3,4,4,5,5,6,6-octadeuteriohexanoic acid
PubChem CID46245160
Molecular FormulaC6H13NO2
Molecular Weight139.22 g/mol
Exact Mass139.14
IUPAC Name6-amino-3,3,4,4,5,5,6,6-octadeuteriohexanoic acid
SMILES[2H]C([2H])(N)C([2H])([2H])C([2H])([2H])C([2H])([2H])CC(=O)O
InChIInChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/i1D2,2D2,3D2,5D2
InChIKeySLXKOJJOQWFEFD-PYNBLEGVSA-N
XLogP0.59
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 11829360
3,3,4-trideuterio-4-hydroxybutanoic acid
CID 73387053
3-(15N)azanyl(113C)propanoic acid
CID 11366951
bis(butanedioic acid);hydroxylamine
CID 174855273
CID 173009716
CID 173009716
2,2-dideuteriobutanedioic acid
CID 87143155
bis(butanedioic acid);ethane-1,2-diamine;zinc
CID 173009719
azane;bis(butanedioic acid);ethane-1,2-diamine
CID 173216605
(4R)-4-amino-2,2,3,3,4-pentadeuteriobutanoic acid
CID 159995067
2-aminoacetic acid;molecular hydrogen
CID 173030336
bis(ethane-1,2-diamine);hexanedioic acid
CID 88762987
(2S)-2,5-diamino-2,3,3,4,4,5,5-heptadeuteriopentanoic acid
CID 162343667

Frequently Asked Questions

What is the IUPAC name of 6-amino-3,3,4,4,5,5,6,6-octadeuteriohexanoic acid?
The IUPAC name of 6-amino-3,3,4,4,5,5,6,6-octadeuteriohexanoic acid (CID 46245160) is 6-amino-3,3,4,4,5,5,6,6-octadeuteriohexanoic acid.
What is the SMILES notation for 6-amino-3,3,4,4,5,5,6,6-octadeuteriohexanoic acid?
The canonical SMILES for 6-amino-3,3,4,4,5,5,6,6-octadeuteriohexanoic acid is [2H]C([2H])(N)C([2H])([2H])C([2H])([2H])C([2H])([2H])CC(=O)O.
What is the InChIKey of 6-amino-3,3,4,4,5,5,6,6-octadeuteriohexanoic acid?
The InChIKey is SLXKOJJOQWFEFD-PYNBLEGVSA-N. The full InChI is InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/i1D2,2D2,3D2,5D2.
What are the key properties of 6-amino-3,3,4,4,5,5,6,6-octadeuteriohexanoic acid?
6-amino-3,3,4,4,5,5,6,6-octadeuteriohexanoic acid has a molecular weight of 139.22 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3,3,4,4,5,5,6,6-octadeuteriohexanoic acid is sourced from PubChem (CID 46245160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).