[(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid

C20H25N4O4P — CID 67566538

IUPAC[(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid
SMILESCC(NC[C@H](O)CP(=O)(O)Cc1ccccc1)c1cccc(-c2nc(N)no2)c1
InChIInChI=1S/C20H25N4O4P/c1-14(16-8-5-9-17(10-16)19-23-20(21)24-28-19)22-11-18(25)13-29(26,27)12-15-6-3-2-4-7-15/h2-10,14,18,22,25H,11-13H2,1H3,(H2,21,24)(H,26,27)/t14?,18-/m0/s1
InChIKeyMGHKDBFBLTWOKG-IBYPIGCZSA-N
MW416.42 g/mol
LogP2.80
Rot. Bonds9

About [(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid

[(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid (PubChem CID 67566538) has the molecular formula C20H25N4O4P and a molecular weight of 416.42 g/mol. Its IUPAC name is [(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid.

Molecular Properties

Compound Name[(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid
PubChem CID67566538
Molecular FormulaC20H25N4O4P
Molecular Weight416.42 g/mol
Exact Mass416.16
IUPAC Name[(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid
SMILESCC(NC[C@H](O)CP(=O)(O)Cc1ccccc1)c1cccc(-c2nc(N)no2)c1
InChIInChI=1S/C20H25N4O4P/c1-14(16-8-5-9-17(10-16)19-23-20(21)24-28-19)22-11-18(25)13-29(26,27)12-15-6-3-2-4-7-15/h2-10,14,18,22,25H,11-13H2,1H3,(H2,21,24)(H,26,27)/t14?,18-/m0/s1
InChIKeyMGHKDBFBLTWOKG-IBYPIGCZSA-N
XLogP2.80
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid?
The IUPAC name of [(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid (CID 67566538) is [(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid.
What is the SMILES notation for [(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid?
The canonical SMILES for [(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid is CC(NC[C@H](O)CP(=O)(O)Cc1ccccc1)c1cccc(-c2nc(N)no2)c1.
What is the InChIKey of [(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid?
The InChIKey is MGHKDBFBLTWOKG-IBYPIGCZSA-N. The full InChI is InChI=1S/C20H25N4O4P/c1-14(16-8-5-9-17(10-16)19-23-20(21)24-28-19)22-11-18(25)13-29(26,27)12-15-6-3-2-4-7-15/h2-10,14,18,22,25H,11-13H2,1H3,(H2,21,24)(H,26,27)/t14?,18-/m0/s1.
What are the key properties of [(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid?
[(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid has a molecular weight of 416.42 g/mol, XLogP of 2.80, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid is sourced from PubChem (CID 67566538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).