(2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid

C3H7NO2 — CID 117059701

IUPAC(2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid
SMILES[2H][13C]([2H])([2H])[13C@]([2H])(N)[13C](=O)O
InChIInChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1+1D3,2+1D,3+1
InChIKeyQNAYBMKLOCPYGJ-MATZGMSTSA-N
MW96.10 g/mol
LogP-0.58
Rot. Bonds2

About (2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid

(2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid (PubChem CID 117059701) has the molecular formula C3H7NO2 and a molecular weight of 96.10 g/mol. Its IUPAC name is (2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid
PubChem CID117059701
Molecular FormulaC3H7NO2
Molecular Weight96.10 g/mol
Exact Mass96.08
IUPAC Name(2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid
SMILES[2H][13C]([2H])([2H])[13C@]([2H])(N)[13C](=O)O
InChIInChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1+1D3,2+1D,3+1
InChIKeyQNAYBMKLOCPYGJ-MATZGMSTSA-N
XLogP-0.58
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.10
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid?
The IUPAC name of (2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid (CID 117059701) is (2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid.
What is the SMILES notation for (2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid?
The canonical SMILES for (2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid is [2H][13C]([2H])([2H])[13C@]([2H])(N)[13C](=O)O.
What is the InChIKey of (2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid?
The InChIKey is QNAYBMKLOCPYGJ-MATZGMSTSA-N. The full InChI is InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1+1D3,2+1D,3+1.
What are the key properties of (2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid?
(2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid has a molecular weight of 96.10 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid is sourced from PubChem (CID 117059701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).