[(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate

C20H27N2O8P — CID 11612196

IUPAC[(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
SMILESCOc1ccc(CCOc2ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc2)cc1OC
InChIInChI=1S/C20H27N2O8P/c1-20(21,13-30-31(24,25)26)19(23)22-15-5-7-16(8-6-15)29-11-10-14-4-9-17(27-2)18(12-14)28-3/h4-9,12H,10-11,13,21H2,1-3H3,(H,22,23)(H2,24,25,26)/t20-/m0/s1
InChIKeyJOZFRJBWHNVVMY-FQEVSTJZSA-N
MW454.42 g/mol
LogP2.09
Rot. Bonds11

About [(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate

[(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate (PubChem CID 11612196) has the molecular formula C20H27N2O8P and a molecular weight of 454.42 g/mol. Its IUPAC name is [(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
PubChem CID11612196
Molecular FormulaC20H27N2O8P
Molecular Weight454.42 g/mol
Exact Mass454.15
IUPAC Name[(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
SMILESCOc1ccc(CCOc2ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc2)cc1OC
InChIInChI=1S/C20H27N2O8P/c1-20(21,13-30-31(24,25)26)19(23)22-15-5-7-16(8-6-15)29-11-10-14-4-9-17(27-2)18(12-14)28-3/h4-9,12H,10-11,13,21H2,1-3H3,(H,22,23)(H2,24,25,26)/t20-/m0/s1
InChIKeyJOZFRJBWHNVVMY-FQEVSTJZSA-N
XLogP2.09
TPSA149.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[4-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]-3-hydroxy-2-methylpropanamide
CID 11610457
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate
CID 11540052
[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-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate
CID 44565621
[(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 25010541
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 19220649
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate
CID 58907532
(2S)-2-amino-3-hydroxy-N-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropanamide
CID 11639348
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]acetamide;hydrochloride
CID 117068489
[2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate
CID 69266346
[(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 69114096
[(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 25008094

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate (CID 11612196) is [(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate is COc1ccc(CCOc2ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc2)cc1OC.
What is the InChIKey of [(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?
The InChIKey is JOZFRJBWHNVVMY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27N2O8P/c1-20(21,13-30-31(24,25)26)19(23)22-15-5-7-16(8-6-15)29-11-10-14-4-9-17(27-2)18(12-14)28-3/h4-9,12H,10-11,13,21H2,1-3H3,(H,22,23)(H2,24,25,26)/t20-/m0/s1.
What are the key properties of [(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?
[(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate has a molecular weight of 454.42 g/mol, XLogP of 2.09, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate is sourced from PubChem (CID 11612196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).