[2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate

C20H27FNO5PS — CID 10003519

IUPAC[2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C(=O)CCCCc2ccc(F)cc2)s1)COP(=O)(O)O
InChIInChI=1S/C20H27FNO5PS/c1-20(22,14-27-28(24,25)26)13-12-17-10-11-19(29-17)18(23)5-3-2-4-15-6-8-16(21)9-7-15/h6-11H,2-5,12-14,22H2,1H3,(H2,24,25,26)
InChIKeyDRDJXPQYLSWLGW-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.24
Rot. Bonds12

About [2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate

[2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 10003519) has the molecular formula C20H27FNO5PS and a molecular weight of 443.48 g/mol. Its IUPAC name is [2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
PubChem CID10003519
Molecular FormulaC20H27FNO5PS
Molecular Weight443.48 g/mol
Exact Mass443.13
IUPAC Name[2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C(=O)CCCCc2ccc(F)cc2)s1)COP(=O)(O)O
InChIInChI=1S/C20H27FNO5PS/c1-20(22,14-27-28(24,25)26)13-12-17-10-11-19(29-17)18(23)5-3-2-4-15-6-8-16(21)9-7-15/h6-11H,2-5,12-14,22H2,1H3,(H2,24,25,26)
InChIKeyDRDJXPQYLSWLGW-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
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

1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one
CID 135012089
1-[5-(3-Amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-fluorophenyl)pentan-1-one
CID 9969013
[3-Amino-5-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
CID 10252753
[2-Amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 18448061
[3-Amino-5-[5-[5-(3,4-difluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
CID 18448130
1-[5-(3-Amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]pentan-1-one
CID 22279727
1-[5-(3-Amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(3-fluorophenyl)pentan-1-one
CID 22279755
1-[5-(3-Amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(3,4-difluorophenyl)pentan-1-one
CID 22279864
1-[5-(3-Amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(3,5-difluorophenyl)pentan-1-one
CID 22279933
1-[5-(3-Amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one
CID 22279936
1-[5-(3-Amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 22279941
[2-Amino-4-[5-[5-(3-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031337

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (CID 10003519) is [2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is CC(N)(CCc1ccc(C(=O)CCCCc2ccc(F)cc2)s1)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is DRDJXPQYLSWLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FNO5PS/c1-20(22,14-27-28(24,25)26)13-12-17-10-11-19(29-17)18(23)5-3-2-4-15-6-8-16(21)9-7-15/h6-11H,2-5,12-14,22H2,1H3,(H2,24,25,26).
What are the key properties of [2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
[2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 443.48 g/mol, XLogP of 4.24, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 10003519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).