(2S)-2-deuterio-2-(dideuterioamino)-3-(methylamino)propanoic acid

C4H10N2O2 — CID 133188428

IUPAC(2S)-2-deuterio-2-(dideuterioamino)-3-(methylamino)propanoic acid
SMILES[2H]N([2H])[C@@]([2H])(CNC)C(=O)O
InChIInChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1/i3D/hD2
InChIKeyUJVHVMNGOZXSOZ-CKIGWQAHSA-N
MW121.15 g/mol
LogP-1.38
Rot. Bonds4

About (2S)-2-deuterio-2-(dideuterioamino)-3-(methylamino)propanoic acid

(2S)-2-deuterio-2-(dideuterioamino)-3-(methylamino)propanoic acid (PubChem CID 133188428) has the molecular formula C4H10N2O2 and a molecular weight of 121.15 g/mol. Its IUPAC name is (2S)-2-deuterio-2-(dideuterioamino)-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-deuterio-2-(dideuterioamino)-3-(methylamino)propanoic acid
PubChem CID133188428
Molecular FormulaC4H10N2O2
Molecular Weight121.15 g/mol
Exact Mass121.09
IUPAC Name(2S)-2-deuterio-2-(dideuterioamino)-3-(methylamino)propanoic acid
SMILES[2H]N([2H])[C@@]([2H])(CNC)C(=O)O
InChIInChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1/i3D/hD2
InChIKeyUJVHVMNGOZXSOZ-CKIGWQAHSA-N
XLogP-1.38
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.15
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-deuterio-2-(dideuterioamino)-3-(methylamino)propanoic acid?
The IUPAC name of (2S)-2-deuterio-2-(dideuterioamino)-3-(methylamino)propanoic acid (CID 133188428) is (2S)-2-deuterio-2-(dideuterioamino)-3-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-2-deuterio-2-(dideuterioamino)-3-(methylamino)propanoic acid?
The canonical SMILES for (2S)-2-deuterio-2-(dideuterioamino)-3-(methylamino)propanoic acid is [2H]N([2H])[C@@]([2H])(CNC)C(=O)O.
What is the InChIKey of (2S)-2-deuterio-2-(dideuterioamino)-3-(methylamino)propanoic acid?
The InChIKey is UJVHVMNGOZXSOZ-CKIGWQAHSA-N. The full InChI is InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1/i3D/hD2.
What are the key properties of (2S)-2-deuterio-2-(dideuterioamino)-3-(methylamino)propanoic acid?
(2S)-2-deuterio-2-(dideuterioamino)-3-(methylamino)propanoic acid has a molecular weight of 121.15 g/mol, XLogP of -1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-deuterio-2-(dideuterioamino)-3-(methylamino)propanoic acid is sourced from PubChem (CID 133188428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).