(2S)-2-(deuteriocarbonylamino)butanedioic acid

C5H7NO5 — CID 141002052

IUPAC(2S)-2-(deuteriocarbonylamino)butanedioic acid
SMILES[2H]C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1/i2D
InChIKeyMQUUQXIFCBBFDP-XEWAXYEYSA-N
MW162.12 g/mol
LogP-1.34
Rot. Bonds4

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

(2S)-2-(deuteriocarbonylamino)butanedioic acid (PubChem CID 141002052) has the molecular formula C5H7NO5 and a molecular weight of 162.12 g/mol. Its IUPAC name is (2S)-2-(deuteriocarbonylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(deuteriocarbonylamino)butanedioic acid
PubChem CID141002052
Molecular FormulaC5H7NO5
Molecular Weight162.12 g/mol
Exact Mass162.04
IUPAC Name(2S)-2-(deuteriocarbonylamino)butanedioic acid
SMILES[2H]C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1/i2D
InChIKeyMQUUQXIFCBBFDP-XEWAXYEYSA-N
XLogP-1.34
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.12
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(deuteriocarbonylamino)butanedioic acid?
The IUPAC name of (2S)-2-(deuteriocarbonylamino)butanedioic acid (CID 141002052) is (2S)-2-(deuteriocarbonylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(deuteriocarbonylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(deuteriocarbonylamino)butanedioic acid is [2H]C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(deuteriocarbonylamino)butanedioic acid?
The InChIKey is MQUUQXIFCBBFDP-XEWAXYEYSA-N. The full InChI is InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1/i2D.
What are the key properties of (2S)-2-(deuteriocarbonylamino)butanedioic acid?
(2S)-2-(deuteriocarbonylamino)butanedioic acid has a molecular weight of 162.12 g/mol, XLogP of -1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(deuteriocarbonylamino)butanedioic acid is sourced from PubChem (CID 141002052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).