[3-amino-5-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid

C21H29FNO4PS — CID 10252753

IUPAC[3-amino-5-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
SMILESCC(N)(CCc1ccc(C(=O)CCCCc2ccc(F)cc2)s1)CCP(=O)(O)O
InChIInChI=1S/C21H29FNO4PS/c1-21(23,14-15-28(25,26)27)13-12-18-10-11-20(29-18)19(24)5-3-2-4-16-6-8-17(22)9-7-16/h6-11H,2-5,12-15,23H2,1H3,(H2,25,26,27)
InChIKeySWFGMDDOWQHSDN-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.70
Rot. Bonds12

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

[3-amino-5-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid (PubChem CID 10252753) has the molecular formula C21H29FNO4PS and a molecular weight of 441.51 g/mol. Its IUPAC name is [3-amino-5-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid.

Molecular Properties

Compound Name[3-amino-5-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
PubChem CID10252753
Molecular FormulaC21H29FNO4PS
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name[3-amino-5-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
SMILESCC(N)(CCc1ccc(C(=O)CCCCc2ccc(F)cc2)s1)CCP(=O)(O)O
InChIInChI=1S/C21H29FNO4PS/c1-21(23,14-15-28(25,26)27)13-12-18-10-11-20(29-18)19(24)5-3-2-4-16-6-8-17(22)9-7-16/h6-11H,2-5,12-15,23H2,1H3,(H2,25,26,27)
InChIKeySWFGMDDOWQHSDN-UHFFFAOYSA-N
XLogP4.70
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid?
The IUPAC name of [3-amino-5-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid (CID 10252753) is [3-amino-5-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid.
What is the SMILES notation for [3-amino-5-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid?
The canonical SMILES for [3-amino-5-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid is CC(N)(CCc1ccc(C(=O)CCCCc2ccc(F)cc2)s1)CCP(=O)(O)O.
What is the InChIKey of [3-amino-5-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid?
The InChIKey is SWFGMDDOWQHSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FNO4PS/c1-21(23,14-15-28(25,26)27)13-12-18-10-11-20(29-18)19(24)5-3-2-4-16-6-8-17(22)9-7-16/h6-11H,2-5,12-15,23H2,1H3,(H2,25,26,27).
What are the key properties of [3-amino-5-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid?
[3-amino-5-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid has a molecular weight of 441.51 g/mol, XLogP of 4.70, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid is sourced from PubChem (CID 10252753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).