(2S)-2-(dihydroxyamino)butanedioate

C4H5NO6-2 — CID 156621400

IUPAC(2S)-2-(dihydroxyamino)butanedioate
SMILESO=C([O-])C[C@@H](C(=O)[O-])N(O)O
InChIInChI=1S/C4H7NO6/c6-3(7)1-2(4(8)9)5(10)11/h2,10-11H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1
InChIKeyYBYXZVYDFGHKQO-REOHCLBHSA-L
MW163.08 g/mol
LogP-3.67
Rot. Bonds4

About (2S)-2-(dihydroxyamino)butanedioate

(2S)-2-(dihydroxyamino)butanedioate (PubChem CID 156621400) has the molecular formula C4H5NO6-2 and a molecular weight of 163.08 g/mol. Its IUPAC name is (2S)-2-(dihydroxyamino)butanedioate.

Molecular Properties

Compound Name(2S)-2-(dihydroxyamino)butanedioate
PubChem CID156621400
Molecular FormulaC4H5NO6-2
Molecular Weight163.08 g/mol
Exact Mass163.01
IUPAC Name(2S)-2-(dihydroxyamino)butanedioate
SMILESO=C([O-])C[C@@H](C(=O)[O-])N(O)O
InChIInChI=1S/C4H7NO6/c6-3(7)1-2(4(8)9)5(10)11/h2,10-11H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1
InChIKeyYBYXZVYDFGHKQO-REOHCLBHSA-L
XLogP-3.67
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.08
LogP ≤ 5-3.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dihydroxyamino)butanedioate?
The IUPAC name of (2S)-2-(dihydroxyamino)butanedioate (CID 156621400) is (2S)-2-(dihydroxyamino)butanedioate.
What is the SMILES notation for (2S)-2-(dihydroxyamino)butanedioate?
The canonical SMILES for (2S)-2-(dihydroxyamino)butanedioate is O=C([O-])C[C@@H](C(=O)[O-])N(O)O.
What is the InChIKey of (2S)-2-(dihydroxyamino)butanedioate?
The InChIKey is YBYXZVYDFGHKQO-REOHCLBHSA-L. The full InChI is InChI=1S/C4H7NO6/c6-3(7)1-2(4(8)9)5(10)11/h2,10-11H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1.
What are the key properties of (2S)-2-(dihydroxyamino)butanedioate?
(2S)-2-(dihydroxyamino)butanedioate has a molecular weight of 163.08 g/mol, XLogP of -3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dihydroxyamino)butanedioate is sourced from PubChem (CID 156621400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).