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

C21H28F2NO4PS — CID 18448130

IUPAC[3-amino-5-[5-[5-(3,4-difluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
SMILESCC(N)(CCc1ccc(C(=O)CCCCc2ccc(F)c(F)c2)s1)CCP(=O)(O)O
InChIInChI=1S/C21H28F2NO4PS/c1-21(24,12-13-29(26,27)28)11-10-16-7-9-20(30-16)19(25)5-3-2-4-15-6-8-17(22)18(23)14-15/h6-9,14H,2-5,10-13,24H2,1H3,(H2,26,27,28)
InChIKeyDKCZSEXHQSBFQJ-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.84
Rot. Bonds12

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

[3-amino-5-[5-[5-(3,4-difluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid (PubChem CID 18448130) has the molecular formula C21H28F2NO4PS and a molecular weight of 459.50 g/mol. Its IUPAC name is [3-amino-5-[5-[5-(3,4-difluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid.

Molecular Properties

Compound Name[3-amino-5-[5-[5-(3,4-difluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
PubChem CID18448130
Molecular FormulaC21H28F2NO4PS
Molecular Weight459.50 g/mol
Exact Mass459.14
IUPAC Name[3-amino-5-[5-[5-(3,4-difluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
SMILESCC(N)(CCc1ccc(C(=O)CCCCc2ccc(F)c(F)c2)s1)CCP(=O)(O)O
InChIInChI=1S/C21H28F2NO4PS/c1-21(24,12-13-29(26,27)28)11-10-16-7-9-20(30-16)19(25)5-3-2-4-15-6-8-17(22)18(23)14-15/h6-9,14H,2-5,10-13,24H2,1H3,(H2,26,27,28)
InChIKeyDKCZSEXHQSBFQJ-UHFFFAOYSA-N
XLogP4.84
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.84
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-(3,4-difluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid?
The IUPAC name of [3-amino-5-[5-[5-(3,4-difluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid (CID 18448130) is [3-amino-5-[5-[5-(3,4-difluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid.
What is the SMILES notation for [3-amino-5-[5-[5-(3,4-difluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid?
The canonical SMILES for [3-amino-5-[5-[5-(3,4-difluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid is CC(N)(CCc1ccc(C(=O)CCCCc2ccc(F)c(F)c2)s1)CCP(=O)(O)O.
What is the InChIKey of [3-amino-5-[5-[5-(3,4-difluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid?
The InChIKey is DKCZSEXHQSBFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2NO4PS/c1-21(24,12-13-29(26,27)28)11-10-16-7-9-20(30-16)19(25)5-3-2-4-15-6-8-17(22)18(23)14-15/h6-9,14H,2-5,10-13,24H2,1H3,(H2,26,27,28).
What are the key properties of [3-amino-5-[5-[5-(3,4-difluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid?
[3-amino-5-[5-[5-(3,4-difluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid has a molecular weight of 459.50 g/mol, XLogP of 4.84, 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-(3,4-difluorophenyl)pentanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid is sourced from PubChem (CID 18448130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).