[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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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).