(2S)-2-(deuteriocarbamoylamino)butanedioic acid

C5H8N2O5 — CID 91554106

IUPAC(2S)-2-(deuteriocarbamoylamino)butanedioic acid
SMILES[2H]NC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1/i/hD
InChIKeyHLKXYZVTANABHZ-YHNMSJHRSA-N
MW177.13 g/mol
LogP-1.42
Rot. Bonds4

About (2S)-2-(deuteriocarbamoylamino)butanedioic acid

(2S)-2-(deuteriocarbamoylamino)butanedioic acid (PubChem CID 91554106) has the molecular formula C5H8N2O5 and a molecular weight of 177.13 g/mol. Its IUPAC name is (2S)-2-(deuteriocarbamoylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(deuteriocarbamoylamino)butanedioic acid
PubChem CID91554106
Molecular FormulaC5H8N2O5
Molecular Weight177.13 g/mol
Exact Mass177.05
IUPAC Name(2S)-2-(deuteriocarbamoylamino)butanedioic acid
SMILES[2H]NC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1/i/hD
InChIKeyHLKXYZVTANABHZ-YHNMSJHRSA-N
XLogP-1.42
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(deuteriocarbamoylamino)butanedioic acid?
The IUPAC name of (2S)-2-(deuteriocarbamoylamino)butanedioic acid (CID 91554106) is (2S)-2-(deuteriocarbamoylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(deuteriocarbamoylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(deuteriocarbamoylamino)butanedioic acid is [2H]NC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(deuteriocarbamoylamino)butanedioic acid?
The InChIKey is HLKXYZVTANABHZ-YHNMSJHRSA-N. The full InChI is InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1/i/hD.
What are the key properties of (2S)-2-(deuteriocarbamoylamino)butanedioic acid?
(2S)-2-(deuteriocarbamoylamino)butanedioic acid has a molecular weight of 177.13 g/mol, XLogP of -1.42, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(deuteriocarbamoylamino)butanedioic acid is sourced from PubChem (CID 91554106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).