[3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid

C20H27FNO5PS — CID 18448125

IUPAC[3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
SMILESCC(N)(CCc1ccc(C(=O)CCCOc2ccc(F)cc2)s1)CCP(=O)(O)O
InChIInChI=1S/C20H27FNO5PS/c1-20(22,12-14-28(24,25)26)11-10-17-8-9-19(29-17)18(23)3-2-13-27-16-6-4-15(21)5-7-16/h4-9H,2-3,10-14,22H2,1H3,(H2,24,25,26)
InChIKeySAIGSVSFIHQWBB-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.15
Rot. Bonds12

About [3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid

[3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid (PubChem CID 18448125) has the molecular formula C20H27FNO5PS and a molecular weight of 443.48 g/mol. Its IUPAC name is [3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid.

Molecular Properties

Compound Name[3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
PubChem CID18448125
Molecular FormulaC20H27FNO5PS
Molecular Weight443.48 g/mol
Exact Mass443.13
IUPAC Name[3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
SMILESCC(N)(CCc1ccc(C(=O)CCCOc2ccc(F)cc2)s1)CCP(=O)(O)O
InChIInChI=1S/C20H27FNO5PS/c1-20(22,12-14-28(24,25)26)11-10-17-8-9-19(29-17)18(23)3-2-13-27-16-6-4-15(21)5-7-16/h4-9H,2-3,10-14,22H2,1H3,(H2,24,25,26)
InChIKeySAIGSVSFIHQWBB-UHFFFAOYSA-N
XLogP4.15
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

[3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 23031289
[3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 23031504
[3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 18448135
[2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10003519
[3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 18448129
[2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031434
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one
CID 22279850
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 22279678
1-(5-ethylthiophen-2-yl)-2-(4-fluorophenoxy)ethanone
CID 43612242
4-(4-fluorophenoxy)butanamide
CID 43244704
N-[4-(4-fluorophenoxy)butyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 134056623
[(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate
CID 11711848

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid?
The IUPAC name of [3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid (CID 18448125) is [3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid.
What is the SMILES notation for [3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid?
The canonical SMILES for [3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid is CC(N)(CCc1ccc(C(=O)CCCOc2ccc(F)cc2)s1)CCP(=O)(O)O.
What is the InChIKey of [3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid?
The InChIKey is SAIGSVSFIHQWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FNO5PS/c1-20(22,12-14-28(24,25)26)11-10-17-8-9-19(29-17)18(23)3-2-13-27-16-6-4-15(21)5-7-16/h4-9H,2-3,10-14,22H2,1H3,(H2,24,25,26).
What are the key properties of [3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid?
[3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid has a molecular weight of 443.48 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid is sourced from PubChem (CID 18448125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).