[3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid

C20H34NO3P — CID 158470886

IUPAC[3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid
SMILESCCCCCCCCc1cccc(CC(=O)C(N)CCP(C)(=O)O)c1
InChIInChI=1S/C20H34NO3P/c1-3-4-5-6-7-8-10-17-11-9-12-18(15-17)16-20(22)19(21)13-14-25(2,23)24/h9,11-12,15,19H,3-8,10,13-14,16,21H2,1-2H3,(H,23,24)
InChIKeyIEKOEXBTOWAXJZ-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.32
Rot. Bonds13

About [3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid

[3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid (PubChem CID 158470886) has the molecular formula C20H34NO3P and a molecular weight of 367.47 g/mol. Its IUPAC name is [3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid.

Molecular Properties

Compound Name[3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid
PubChem CID158470886
Molecular FormulaC20H34NO3P
Molecular Weight367.47 g/mol
Exact Mass367.23
IUPAC Name[3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid
SMILESCCCCCCCCc1cccc(CC(=O)C(N)CCP(C)(=O)O)c1
InChIInChI=1S/C20H34NO3P/c1-3-4-5-6-7-8-10-17-11-9-12-18(15-17)16-20(22)19(21)13-14-25(2,23)24/h9,11-12,15,19H,3-8,10,13-14,16,21H2,1-2H3,(H,23,24)
InChIKeyIEKOEXBTOWAXJZ-UHFFFAOYSA-N
XLogP4.32
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid
CID 11545181
sodium;methane;2-(3-pentylphenyl)acetate
CID 157213915
1,3-di(tetradecyl)benzene
CID 91053224
[3-amino-7-(4-hexylphenyl)heptyl]phosphonic acid
CID 10150154
[(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid
CID 88542167
4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one
CID 58507002
(2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide
CID 45255821
2-(3-pentylphenyl)ethanol
CID 163236984
3-octylbenzoate
CID 140615261
sodium 3-pentylbenzoate
CID 169082106
3-amino-1-(3-hydroxyphenyl)-5-methoxypentan-2-one
CID 116567202
[4-(3-hexylanilino)-4-oxobutyl]phosphonic acid
CID 130432103

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid?
The IUPAC name of [3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid (CID 158470886) is [3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid.
What is the SMILES notation for [3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid?
The canonical SMILES for [3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid is CCCCCCCCc1cccc(CC(=O)C(N)CCP(C)(=O)O)c1.
What is the InChIKey of [3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid?
The InChIKey is IEKOEXBTOWAXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34NO3P/c1-3-4-5-6-7-8-10-17-11-9-12-18(15-17)16-20(22)19(21)13-14-25(2,23)24/h9,11-12,15,19H,3-8,10,13-14,16,21H2,1-2H3,(H,23,24).
What are the key properties of [3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid?
[3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid has a molecular weight of 367.47 g/mol, XLogP of 4.32, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(3-octylphenyl)-4-oxopentyl]-methylphosphinic acid is sourced from PubChem (CID 158470886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).