(3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid

C5H10N2O4 — CID 90914641

IUPAC(3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)ON
InChIInChI=1S/C5H10N2O4/c1-7-3(2-4(8)9)5(10)11-6/h3,7H,2,6H2,1H3,(H,8,9)/t3-/m0/s1
InChIKeyQLLUUMXYBJODDK-VKHMYHEASA-N
MW162.15 g/mol
LogP-1.53
Rot. Bonds4

About (3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid

(3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid (PubChem CID 90914641) has the molecular formula C5H10N2O4 and a molecular weight of 162.15 g/mol. Its IUPAC name is (3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid
PubChem CID90914641
Molecular FormulaC5H10N2O4
Molecular Weight162.15 g/mol
Exact Mass162.06
IUPAC Name(3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)ON
InChIInChI=1S/C5H10N2O4/c1-7-3(2-4(8)9)5(10)11-6/h3,7H,2,6H2,1H3,(H,8,9)/t3-/m0/s1
InChIKeyQLLUUMXYBJODDK-VKHMYHEASA-N
XLogP-1.53
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid
CID 168861286
amino 2-(methylamino)butanoate
CID 89108976
ethene;2-(methylamino)butanedioic acid
CID 174781740
3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid
CID 90177526
amino 2,6-bis(methylamino)hexanoate;cyclohexane
CID 123196847
(3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid
CID 91193744
(3S)-3-amino-4-aminooxy-4-oxobutanoic acid
CID 20575901
methyl (2R)-4-amino-2-(methylamino)-4-oxobutanoate
CID 174668747
3-(methylamino)-4-oxo-4-phenylbutanoic acid
CID 82322276
(3S)-4-methyl-3-(methylamino)pentanoic acid
CID 90425684
2,5-bis(methylamino)hexanediamide
CID 66221520
amino (2S)-2-(methylamino)propanoate
CID 23546966

Frequently Asked Questions

What is the IUPAC name of (3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid (CID 90914641) is (3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid is CN[C@@H](CC(=O)O)C(=O)ON.
What is the InChIKey of (3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is QLLUUMXYBJODDK-VKHMYHEASA-N. The full InChI is InChI=1S/C5H10N2O4/c1-7-3(2-4(8)9)5(10)11-6/h3,7H,2,6H2,1H3,(H,8,9)/t3-/m0/s1.
What are the key properties of (3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid?
(3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 162.15 g/mol, XLogP of -1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 90914641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).