[(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate

C26H31N2O6P — CID 69114096

IUPAC[(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OC(CCc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C26H31N2O6P/c1-26(27,19-33-35(30,31)32)25(29)28-22-13-16-23(17-14-22)34-24(18-21-10-6-3-7-11-21)15-12-20-8-4-2-5-9-20/h2-11,13-14,16-17,24H,12,15,18-19,27H2,1H3,(H,28,29)(H2,30,31,32)/t24?,26-/m0/s1
InChIKeyUNGZKGCGSZWYCL-JKGBFCRXSA-N
MW498.52 g/mol
LogP4.07
Rot. Bonds12

About [(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate

[(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate (PubChem CID 69114096) has the molecular formula C26H31N2O6P and a molecular weight of 498.52 g/mol. Its IUPAC name is [(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
PubChem CID69114096
Molecular FormulaC26H31N2O6P
Molecular Weight498.52 g/mol
Exact Mass498.19
IUPAC Name[(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OC(CCc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C26H31N2O6P/c1-26(27,19-33-35(30,31)32)25(29)28-22-13-16-23(17-14-22)34-24(18-21-10-6-3-7-11-21)15-12-20-8-4-2-5-9-20/h2-11,13-14,16-17,24H,12,15,18-19,27H2,1H3,(H,28,29)(H2,30,31,32)/t24?,26-/m0/s1
InChIKeyUNGZKGCGSZWYCL-JKGBFCRXSA-N
XLogP4.07
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] 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

Related Compounds

[(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate
CID 58907596
[2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate
CID 69268048
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate
CID 11540052
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate
CID 58907532
[2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate
CID 69266346
[2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate
CID 69276552
[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate
CID 44565621
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate
CID 11683489
[(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 11612196
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate
CID 58907582
[(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 25008094
[(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 25010541

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate (CID 69114096) is [(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OC(CCc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of [(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?
The InChIKey is UNGZKGCGSZWYCL-JKGBFCRXSA-N. The full InChI is InChI=1S/C26H31N2O6P/c1-26(27,19-33-35(30,31)32)25(29)28-22-13-16-23(17-14-22)34-24(18-21-10-6-3-7-11-21)15-12-20-8-4-2-5-9-20/h2-11,13-14,16-17,24H,12,15,18-19,27H2,1H3,(H,28,29)(H2,30,31,32)/t24?,26-/m0/s1.
What are the key properties of [(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?
[(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate has a molecular weight of 498.52 g/mol, XLogP of 4.07, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate is sourced from PubChem (CID 69114096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).