[(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate

C26H28F3N2O7P — CID 25010541

IUPAC[(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
SMILESCOc1cc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc(C(F)(F)F)c1OCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H28F3N2O7P/c1-25(30,16-38-39(33,34)35)24(32)31-20-14-21(26(27,28)29)23(22(15-20)36-2)37-13-12-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,14-15H,12-13,16,30H2,1-2H3,(H,31,32)(H2,33,34,35)/t25-/m0/s1
InChIKeyRYZGZMSMANVHGI-VWLOTQADSA-N
MW568.49 g/mol
LogP4.77
Rot. Bonds11

About [(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate

[(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate (PubChem CID 25010541) has the molecular formula C26H28F3N2O7P and a molecular weight of 568.49 g/mol. Its IUPAC name is [(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
PubChem CID25010541
Molecular FormulaC26H28F3N2O7P
Molecular Weight568.49 g/mol
Exact Mass568.16
IUPAC Name[(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
SMILESCOc1cc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc(C(F)(F)F)c1OCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H28F3N2O7P/c1-25(30,16-38-39(33,34)35)24(32)31-20-14-21(26(27,28)29)23(22(15-20)36-2)37-13-12-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,14-15H,12-13,16,30H2,1-2H3,(H,31,32)(H2,33,34,35)/t25-/m0/s1
InChIKeyRYZGZMSMANVHGI-VWLOTQADSA-N
XLogP4.77
TPSA140.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.49
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)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-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 25008094
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate
CID 11540052
(2S)-2-amino-N-[3-chloro-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide
CID 25010719
[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate
CID 58725033
[(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
[(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 11612196
[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-(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-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate
CID 58907582
(2S)-2-amino-3-hydroxy-2-methyl-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethoxy]phenyl]propanamide
CID 11518212

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate (CID 25010541) is [(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate is COc1cc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc(C(F)(F)F)c1OCCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?
The InChIKey is RYZGZMSMANVHGI-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28F3N2O7P/c1-25(30,16-38-39(33,34)35)24(32)31-20-14-21(26(27,28)29)23(22(15-20)36-2)37-13-12-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,14-15H,12-13,16,30H2,1-2H3,(H,31,32)(H2,33,34,35)/t25-/m0/s1.
What are the key properties of [(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?
[(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate has a molecular weight of 568.49 g/mol, XLogP of 4.77, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate is sourced from PubChem (CID 25010541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).