[3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid

C21H30NO5PS — CID 23031289

IUPAC[3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid
SMILESCc1ccc(OCCCC(=O)c2ccc(CCC(C)(N)CCP(=O)(O)O)s2)cc1
InChIInChI=1S/C21H30NO5PS/c1-16-5-7-17(8-6-16)27-14-3-4-19(23)20-10-9-18(29-20)11-12-21(2,22)13-15-28(24,25)26/h5-10H,3-4,11-15,22H2,1-2H3,(H2,24,25,26)
InChIKeyPLUOEUYMMPDNAQ-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.32
Rot. Bonds12

About [3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid

[3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid (PubChem CID 23031289) has the molecular formula C21H30NO5PS and a molecular weight of 439.51 g/mol. Its IUPAC name is [3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid.

Molecular Properties

Compound Name[3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid
PubChem CID23031289
Molecular FormulaC21H30NO5PS
Molecular Weight439.51 g/mol
Exact Mass439.16
IUPAC Name[3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid
SMILESCc1ccc(OCCCC(=O)c2ccc(CCC(C)(N)CCP(=O)(O)O)s2)cc1
InChIInChI=1S/C21H30NO5PS/c1-16-5-7-17(8-6-16)27-14-3-4-19(23)20-10-9-18(29-20)11-12-21(2,22)13-15-28(24,25)26/h5-10H,3-4,11-15,22H2,1-2H3,(H2,24,25,26)
InChIKeyPLUOEUYMMPDNAQ-UHFFFAOYSA-N
XLogP4.32
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.32
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-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid?
The IUPAC name of [3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid (CID 23031289) is [3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid.
What is the SMILES notation for [3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid?
The canonical SMILES for [3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid is Cc1ccc(OCCCC(=O)c2ccc(CCC(C)(N)CCP(=O)(O)O)s2)cc1.
What is the InChIKey of [3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid?
The InChIKey is PLUOEUYMMPDNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO5PS/c1-16-5-7-17(8-6-16)27-14-3-4-19(23)20-10-9-18(29-20)11-12-21(2,22)13-15-28(24,25)26/h5-10H,3-4,11-15,22H2,1-2H3,(H2,24,25,26).
What are the key properties of [3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid?
[3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid has a molecular weight of 439.51 g/mol, XLogP of 4.32, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid is sourced from PubChem (CID 23031289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).