2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid

C5H9NO4 — CID 51037439

IUPAC2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid
SMILES[2H]C([2H])([13C](=O)O)C([2H])([2H])[13C]([2H])(N)C(=O)O
InChIInChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/i1D2,2D2,3+1D,4+1
InChIKeyWHUUTDBJXJRKMK-UKOWQQMKSA-N
MW154.15 g/mol
LogP-0.74
Rot. Bonds4

About 2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid

2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid (PubChem CID 51037439) has the molecular formula C5H9NO4 and a molecular weight of 154.15 g/mol. Its IUPAC name is 2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid.

Molecular Properties

Compound Name2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid
PubChem CID51037439
Molecular FormulaC5H9NO4
Molecular Weight154.15 g/mol
Exact Mass154.09
IUPAC Name2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid
SMILES[2H]C([2H])([13C](=O)O)C([2H])([2H])[13C]([2H])(N)C(=O)O
InChIInChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/i1D2,2D2,3+1D,4+1
InChIKeyWHUUTDBJXJRKMK-UKOWQQMKSA-N
XLogP-0.74
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.15
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid
CID 59274060
(2S,3S)-2-amino-2,3-dideuteriobutanedioic acid
CID 25241352
(2S)-2,5-diamino-2,3,3,4,4,5,5-heptadeuteriopentanoic acid
CID 162343667
2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne
CID 91238594
(2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid
CID 169441011
(2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid
CID 25241075
2,2,3,3-tetradeuteriobutanedioic acid
CID 12998487
(2S)-2-amino-2-deuterio-3-formyloxypropanoic acid
CID 176760307
(2S)-5-amino-2,3,3,4-tetradeuterio-2-(dideuterioamino)-5-oxopentanoic acid
CID 166070226
2-amino-3-deuteriobutanedioic acid
CID 119075971
(2R,3R)-2-amino-2,3-dideuterio-3-phenylpropanoic acid
CID 135899988
2-amino-2,3,3-trideuterio-3-phenylpropanoic acid
CID 134866153

Frequently Asked Questions

What is the IUPAC name of 2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid?
The IUPAC name of 2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid (CID 51037439) is 2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid.
What is the SMILES notation for 2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid?
The canonical SMILES for 2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid is [2H]C([2H])([13C](=O)O)C([2H])([2H])[13C]([2H])(N)C(=O)O.
What is the InChIKey of 2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid?
The InChIKey is WHUUTDBJXJRKMK-UKOWQQMKSA-N. The full InChI is InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/i1D2,2D2,3+1D,4+1.
What are the key properties of 2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid?
2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid has a molecular weight of 154.15 g/mol, XLogP of -0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid is sourced from PubChem (CID 51037439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).