[(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid

C8H18NO5P — CID 89334086

IUPAC[(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid
SMILESCOOC(=O)CP(=O)(O)[C@@H](N)CC(C)C
InChIInChI=1S/C8H18NO5P/c1-6(2)4-7(9)15(11,12)5-8(10)14-13-3/h6-7H,4-5,9H2,1-3H3,(H,11,12)/t7-/m1/s1
InChIKeyNYITYVLJDXLSTD-SSDOTTSWSA-N
MW239.21 g/mol
LogP0.69
Rot. Bonds6

About [(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid

[(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid (PubChem CID 89334086) has the molecular formula C8H18NO5P and a molecular weight of 239.21 g/mol. Its IUPAC name is [(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid.

Molecular Properties

Compound Name[(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid
PubChem CID89334086
Molecular FormulaC8H18NO5P
Molecular Weight239.21 g/mol
Exact Mass239.09
IUPAC Name[(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid
SMILESCOOC(=O)CP(=O)(O)[C@@H](N)CC(C)C
InChIInChI=1S/C8H18NO5P/c1-6(2)4-7(9)15(11,12)5-8(10)14-13-3/h6-7H,4-5,9H2,1-3H3,(H,11,12)/t7-/m1/s1
InChIKeyNYITYVLJDXLSTD-SSDOTTSWSA-N
XLogP0.69
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid
CID 3325223
(1-amino-3-methylbutyl)-(hydroxymethyl)phosphinic acid
CID 130019208
2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid
CID 11087139
methyl 2-amino-4-methylpentanoate;phosphoric acid
CID 175229624
1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid
CID 12635018
[(1S)-1-aminopropyl]phosphonic acid
CID 6994862
1-aminoethyl-(3-methoxy-2-methyl-3-oxopropyl)phosphinic acid
CID 19880149
methyl N-(2-amino-4-methylpentyl)carbamate
CID 107158940
2-methoxyethyl 2,4-dimethylpentanoate
CID 142740017
1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid
CID 146037078
methyl 4-amino-6-methylheptanoate;hydrochloride
CID 87306139
methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate
CID 140532991

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid?
The IUPAC name of [(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid (CID 89334086) is [(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid.
What is the SMILES notation for [(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid?
The canonical SMILES for [(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid is COOC(=O)CP(=O)(O)[C@@H](N)CC(C)C.
What is the InChIKey of [(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid?
The InChIKey is NYITYVLJDXLSTD-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H18NO5P/c1-6(2)4-7(9)15(11,12)5-8(10)14-13-3/h6-7H,4-5,9H2,1-3H3,(H,11,12)/t7-/m1/s1.
What are the key properties of [(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid?
[(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid has a molecular weight of 239.21 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid is sourced from PubChem (CID 89334086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).