4-hydroperoxy-2-(methylamino)butanoic acid

C5H11NO4 — CID 59881531

IUPAC4-hydroperoxy-2-(methylamino)butanoic acid
SMILESCNC(CCOO)C(=O)O
InChIInChI=1S/C5H11NO4/c1-6-4(5(7)8)2-3-10-9/h4,6,9H,2-3H2,1H3,(H,7,8)
InChIKeyHETHGHFSYWRISL-UHFFFAOYSA-N
MW149.15 g/mol
LogP-0.46
Rot. Bonds5

About 4-hydroperoxy-2-(methylamino)butanoic acid

4-hydroperoxy-2-(methylamino)butanoic acid (PubChem CID 59881531) has the molecular formula C5H11NO4 and a molecular weight of 149.15 g/mol. Its IUPAC name is 4-hydroperoxy-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-hydroperoxy-2-(methylamino)butanoic acid
PubChem CID59881531
Molecular FormulaC5H11NO4
Molecular Weight149.15 g/mol
Exact Mass149.07
IUPAC Name4-hydroperoxy-2-(methylamino)butanoic acid
SMILESCNC(CCOO)C(=O)O
InChIInChI=1S/C5H11NO4/c1-6-4(5(7)8)2-3-10-9/h4,6,9H,2-3H2,1H3,(H,7,8)
InChIKeyHETHGHFSYWRISL-UHFFFAOYSA-N
XLogP-0.46
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroperoxy-2-(methylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(methylamino)pentanoic acid
CID 15677248
2-(methylamino)-4-pentoxybutanoic acid
CID 63034607
4-(cyclopropylmethoxy)-2-(methylamino)butanoic acid
CID 63040806
6-methyl-2-(methylamino)heptanoic acid
CID 91290146
(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679
5-amino-2-(methylamino)hexanoic acid
CID 139342913
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
(2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane
CID 169240700
2-(methylamino)-4-(oxan-4-yloxy)butanoic acid
CID 63040373
4-[2-methoxyethyl(methyl)amino]-2-(methylamino)butanoic acid
CID 63055017
2-(methylamino)-5-sulfanylidenehexanoic acid
CID 58234757
5-amino-5-fluoro-2-(methylamino)pentanoic acid
CID 87457639

Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxy-2-(methylamino)butanoic acid?
The IUPAC name of 4-hydroperoxy-2-(methylamino)butanoic acid (CID 59881531) is 4-hydroperoxy-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-hydroperoxy-2-(methylamino)butanoic acid?
The canonical SMILES for 4-hydroperoxy-2-(methylamino)butanoic acid is CNC(CCOO)C(=O)O.
What is the InChIKey of 4-hydroperoxy-2-(methylamino)butanoic acid?
The InChIKey is HETHGHFSYWRISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4/c1-6-4(5(7)8)2-3-10-9/h4,6,9H,2-3H2,1H3,(H,7,8).
What are the key properties of 4-hydroperoxy-2-(methylamino)butanoic acid?
4-hydroperoxy-2-(methylamino)butanoic acid has a molecular weight of 149.15 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-2-(methylamino)butanoic acid is sourced from PubChem (CID 59881531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).