6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid

C6H13NO2 — CID 46243937

IUPAC6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid
SMILES[2H]C([2H])(CCN)C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/i1D2,2D2,4D2
InChIKeySLXKOJJOQWFEFD-JGTMQTSBSA-N
MW137.21 g/mol
LogP0.59
Rot. Bonds5

About 6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid

6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid (PubChem CID 46243937) has the molecular formula C6H13NO2 and a molecular weight of 137.21 g/mol. Its IUPAC name is 6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid.

Molecular Properties

Compound Name6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid
PubChem CID46243937
Molecular FormulaC6H13NO2
Molecular Weight137.21 g/mol
Exact Mass137.13
IUPAC Name6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid
SMILES[2H]C([2H])(CCN)C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/i1D2,2D2,4D2
InChIKeySLXKOJJOQWFEFD-JGTMQTSBSA-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 ≤ 500137.21
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-amino-2,2,3,3,4-pentadeuteriobutanoic acid
CID 159995067
2,2,3,3,4,4-hexadeuteriopentanedioic acid
CID 56845854
2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid
CID 71309827
2,2,3,3-tetradeuteriobutanedioic acid
CID 12998487
2,2,3,3,4-pentadeuterio-4-hydroxybutanoic acid
CID 73387054
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-heptatetracontadeuteriotetracosanoic acid
CID 102352988
4-aminobutanoic acid;dihydrochloride
CID 87111723
3-aminopropan-1-ol;2,2,2-trifluoroacetic acid
CID 87715709
2,2-dideuteriobutanedioic acid
CID 87143155
acetic acid;propane-1,3-diamine
CID 158444659
potassium;4-aminobutanoic acid;hydride
CID 173078667
butane-1,4-diamine;propanoic acid;hydrofluoride
CID 174574728

Frequently Asked Questions

What is the IUPAC name of 6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid?
The IUPAC name of 6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid (CID 46243937) is 6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid.
What is the SMILES notation for 6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid?
The canonical SMILES for 6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid is [2H]C([2H])(CCN)C([2H])([2H])C([2H])([2H])C(=O)O.
What is the InChIKey of 6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid?
The InChIKey is SLXKOJJOQWFEFD-JGTMQTSBSA-N. The full InChI is InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/i1D2,2D2,4D2.
What are the key properties of 6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid?
6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid has a molecular weight of 137.21 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-2,2,3,3,4,4-hexadeuteriohexanoic acid is sourced from PubChem (CID 46243937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).