[(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate

C18H32NO5P — CID 46881847

IUPAC[(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate
SMILESCCCCCCCOc1ccc(CC[C@](C)(N)COP(=O)(O)O)cc1
InChIInChI=1S/C18H32NO5P/c1-3-4-5-6-7-14-23-17-10-8-16(9-11-17)12-13-18(2,19)15-24-25(20,21)22/h8-11H,3-7,12-15,19H2,1-2H3,(H2,20,21,22)/t18-/m0/s1
InChIKeyNMRLBSIYIBOLLJ-SFHVURJKSA-N
MW373.43 g/mol
LogP3.80
Rot. Bonds13

About [(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate

[(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate (PubChem CID 46881847) has the molecular formula C18H32NO5P and a molecular weight of 373.43 g/mol. Its IUPAC name is [(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate
PubChem CID46881847
Molecular FormulaC18H32NO5P
Molecular Weight373.43 g/mol
Exact Mass373.20
IUPAC Name[(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate
SMILESCCCCCCCOc1ccc(CC[C@](C)(N)COP(=O)(O)O)cc1
InChIInChI=1S/C18H32NO5P/c1-3-4-5-6-7-14-23-17-10-8-16(9-11-17)12-13-18(2,19)15-24-25(20,21)22/h8-11H,3-7,12-15,19H2,1-2H3,(H2,20,21,22)/t18-/m0/s1
InChIKeyNMRLBSIYIBOLLJ-SFHVURJKSA-N
XLogP3.80
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate (CID 46881847) is [(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate is CCCCCCCOc1ccc(CC[C@](C)(N)COP(=O)(O)O)cc1.
What is the InChIKey of [(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate?
The InChIKey is NMRLBSIYIBOLLJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H32NO5P/c1-3-4-5-6-7-14-23-17-10-8-16(9-11-17)12-13-18(2,19)15-24-25(20,21)22/h8-11H,3-7,12-15,19H2,1-2H3,(H2,20,21,22)/t18-/m0/s1.
What are the key properties of [(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate?
[(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate has a molecular weight of 373.43 g/mol, XLogP of 3.80, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 46881847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).