(2S,3S)-2-amino-2,3-dideuteriobutanedioic acid

C4H7NO4 — CID 25241352

IUPAC(2S,3S)-2-amino-2,3-dideuteriobutanedioic acid
SMILES[2H][C@H](C(=O)O)[C@]([2H])(N)C(=O)O
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/i1D,2D/t1-,2-
InChIKeyCKLJMWTZIZZHCS-MVPYEHFYSA-N
MW135.12 g/mol
LogP-1.13
Rot. Bonds3

About (2S,3S)-2-amino-2,3-dideuteriobutanedioic acid

(2S,3S)-2-amino-2,3-dideuteriobutanedioic acid (PubChem CID 25241352) has the molecular formula C4H7NO4 and a molecular weight of 135.12 g/mol. Its IUPAC name is (2S,3S)-2-amino-2,3-dideuteriobutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-2,3-dideuteriobutanedioic acid
PubChem CID25241352
Molecular FormulaC4H7NO4
Molecular Weight135.12 g/mol
Exact Mass135.05
IUPAC Name(2S,3S)-2-amino-2,3-dideuteriobutanedioic acid
SMILES[2H][C@H](C(=O)O)[C@]([2H])(N)C(=O)O
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/i1D,2D/t1-,2-
InChIKeyCKLJMWTZIZZHCS-MVPYEHFYSA-N
XLogP-1.13
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-deuteriobutanedioic acid
CID 119075971
2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid
CID 51037439
(2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid
CID 25241075
(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
CID 59274060
2-amino-2,3,3-trideuterio-3-phenylpropanoic acid
CID 134866153
(2R,3R)-2-amino-2,3-dideuterio-3-phenylpropanoic acid
CID 135899988
(2S)-2-amino-2-deuterio-3-formyloxypropanoic acid
CID 176760307
2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid
CID 140931109
(2S)-5-amino-2,3,3,4-tetradeuterio-2-(dideuterioamino)-5-oxopentanoic acid
CID 166070226
(3S)-3-amino-3,4,4-trideuteriopentan-2-one
CID 58415750
(3R)-2,2,3-trideuterio-3-hydroxybutanedioic acid
CID 101429368

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-2,3-dideuteriobutanedioic acid?
The IUPAC name of (2S,3S)-2-amino-2,3-dideuteriobutanedioic acid (CID 25241352) is (2S,3S)-2-amino-2,3-dideuteriobutanedioic acid.
What is the SMILES notation for (2S,3S)-2-amino-2,3-dideuteriobutanedioic acid?
The canonical SMILES for (2S,3S)-2-amino-2,3-dideuteriobutanedioic acid is [2H][C@H](C(=O)O)[C@]([2H])(N)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-2,3-dideuteriobutanedioic acid?
The InChIKey is CKLJMWTZIZZHCS-MVPYEHFYSA-N. The full InChI is InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/i1D,2D/t1-,2-.
What are the key properties of (2S,3S)-2-amino-2,3-dideuteriobutanedioic acid?
(2S,3S)-2-amino-2,3-dideuteriobutanedioic acid has a molecular weight of 135.12 g/mol, XLogP of -1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-2,3-dideuteriobutanedioic acid is sourced from PubChem (CID 25241352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).