2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid

C12H26NO4P — CID 11087139

IUPAC2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CP(=O)(O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C12H26NO4P/c1-8(2)5-10(12(14)15)7-18(16,17)11(13)6-9(3)4/h8-11H,5-7,13H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyGUROYFQDMNQKKP-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.33
Rot. Bonds8

About 2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid

2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid (PubChem CID 11087139) has the molecular formula C12H26NO4P and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid
PubChem CID11087139
Molecular FormulaC12H26NO4P
Molecular Weight279.32 g/mol
Exact Mass279.16
IUPAC Name2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CP(=O)(O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C12H26NO4P/c1-8(2)5-10(12(14)15)7-18(16,17)11(13)6-9(3)4/h8-11H,5-7,13H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyGUROYFQDMNQKKP-UHFFFAOYSA-N
XLogP2.33
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(phosphonomethyl)pentanoic acid
CID 151960225
2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid
CID 3325223
(1-amino-3-methylbutyl)-(hydroxymethyl)phosphinic acid
CID 130019208
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
[(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid
CID 89334086
(2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid
CID 139090263
(2R)-2-(fluoromethyl)-4-methylpentanoic acid
CID 129304901
(2S)-2-(2-aminoethyl)-4-methylpentanoic acid;hydrochloride
CID 120999853
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
(2R)-2-(2-methylpropyl)-4-oxopentanoic acid
CID 59074115
(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]amino]-4-methylpentanoic acid
CID 57391510
1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid
CID 12635018

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid (CID 11087139) is 2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid is CC(C)CC(CP(=O)(O)C(N)CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid?
The InChIKey is GUROYFQDMNQKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO4P/c1-8(2)5-10(12(14)15)7-18(16,17)11(13)6-9(3)4/h8-11H,5-7,13H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid?
2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 11087139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).