[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate

C21H30NO5PS — CID 23031388

IUPAC[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCc1ccc(CCCCC(=O)c2ccc(CCC(C)(N)COP(=O)(O)O)s2)cc1
InChIInChI=1S/C21H30NO5PS/c1-16-7-9-17(10-8-16)5-3-4-6-19(23)20-12-11-18(29-20)13-14-21(2,22)15-27-28(24,25)26/h7-12H,3-6,13-15,22H2,1-2H3,(H2,24,25,26)
InChIKeyQCNUBJCNCGSOTC-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.41
Rot. Bonds12

About [2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate

[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate (PubChem CID 23031388) has the molecular formula C21H30NO5PS and a molecular weight of 439.51 g/mol. Its IUPAC name is [2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
PubChem CID23031388
Molecular FormulaC21H30NO5PS
Molecular Weight439.51 g/mol
Exact Mass439.16
IUPAC Name[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCc1ccc(CCCCC(=O)c2ccc(CCC(C)(N)COP(=O)(O)O)s2)cc1
InChIInChI=1S/C21H30NO5PS/c1-16-7-9-17(10-8-16)5-3-4-6-19(23)20-12-11-18(29-20)13-14-21(2,22)15-27-28(24,25)26/h7-12H,3-6,13-15,22H2,1-2H3,(H2,24,25,26)
InChIKeyQCNUBJCNCGSOTC-UHFFFAOYSA-N
XLogP4.41
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 ≤ 54.41
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'}

Analyze [2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate (CID 23031388) is [2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate is Cc1ccc(CCCCC(=O)c2ccc(CCC(C)(N)COP(=O)(O)O)s2)cc1.
What is the InChIKey of [2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The InChIKey is QCNUBJCNCGSOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO5PS/c1-16-7-9-17(10-8-16)5-3-4-6-19(23)20-12-11-18(29-20)13-14-21(2,22)15-27-28(24,25)26/h7-12H,3-6,13-15,22H2,1-2H3,(H2,24,25,26).
What are the key properties of [2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate?
[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate has a molecular weight of 439.51 g/mol, XLogP of 4.41, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 23031388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).