[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate

C18H25N2O6PS — CID 44565621

IUPAC[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2cccs2)cc1
InChIInChI=1S/C18H25N2O6PS/c1-18(19,13-26-27(22,23)24)17(21)20-14-7-9-15(10-8-14)25-11-3-2-5-16-6-4-12-28-16/h4,6-10,12H,2-3,5,11,13,19H2,1H3,(H,20,21)(H2,22,23,24)/t18-/m0/s1
InChIKeyCQHLHKGLJUEABQ-SFHVURJKSA-N
MW428.45 g/mol
LogP2.91
Rot. Bonds11

About [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate

[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate (PubChem CID 44565621) has the molecular formula C18H25N2O6PS and a molecular weight of 428.45 g/mol. Its IUPAC name is [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate
PubChem CID44565621
Molecular FormulaC18H25N2O6PS
Molecular Weight428.45 g/mol
Exact Mass428.12
IUPAC Name[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2cccs2)cc1
InChIInChI=1S/C18H25N2O6PS/c1-18(19,13-26-27(22,23)24)17(21)20-14-7-9-15(10-8-14)25-11-3-2-5-16-6-4-12-28-16/h4,6-10,12H,2-3,5,11,13,19H2,1H3,(H,20,21)(H2,22,23,24)/t18-/m0/s1
InChIKeyCQHLHKGLJUEABQ-SFHVURJKSA-N
XLogP2.91
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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-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-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate
CID 11683489
[(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 69114096
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate
CID 58907596
[(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
[2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate
CID 69266346
N-[4-(2-methoxyethoxy)phenyl]-2-thiophen-2-ylacetamide
CID 47183041
[2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 174524269

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate (CID 44565621) is [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2cccs2)cc1.
What is the InChIKey of [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate?
The InChIKey is CQHLHKGLJUEABQ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25N2O6PS/c1-18(19,13-26-27(22,23)24)17(21)20-14-7-9-15(10-8-14)25-11-3-2-5-16-6-4-12-28-16/h4,6-10,12H,2-3,5,11,13,19H2,1H3,(H,20,21)(H2,22,23,24)/t18-/m0/s1.
What are the key properties of [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate?
[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate has a molecular weight of 428.45 g/mol, XLogP of 2.91, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate is sourced from PubChem (CID 44565621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).