cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid

C20H30N3O4P — CID 67565286

IUPACcyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid
SMILESCC(NC[C@@H](O)CP(=O)(O)CC1CCCCC1)c1cccc(-c2ncon2)c1
InChIInChI=1S/C20H30N3O4P/c1-15(17-8-5-9-18(10-17)20-22-14-27-23-20)21-11-19(24)13-28(25,26)12-16-6-3-2-4-7-16/h5,8-10,14-16,19,21,24H,2-4,6-7,11-13H2,1H3,(H,25,26)/t15?,19-/m1/s1
InChIKeyCJBUGRSASZFOCE-XCWJXAQQSA-N
MW407.45 g/mol
LogP3.60
Rot. Bonds9

About cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid

cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid (PubChem CID 67565286) has the molecular formula C20H30N3O4P and a molecular weight of 407.45 g/mol. Its IUPAC name is cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid.

Molecular Properties

Compound Namecyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid
PubChem CID67565286
Molecular FormulaC20H30N3O4P
Molecular Weight407.45 g/mol
Exact Mass407.20
IUPAC Namecyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid
SMILESCC(NC[C@@H](O)CP(=O)(O)CC1CCCCC1)c1cccc(-c2ncon2)c1
InChIInChI=1S/C20H30N3O4P/c1-15(17-8-5-9-18(10-17)20-22-14-27-23-20)21-11-19(24)13-28(25,26)12-16-6-3-2-4-7-16/h5,8-10,14-16,19,21,24H,2-4,6-7,11-13H2,1H3,(H,25,26)/t15?,19-/m1/s1
InChIKeyCJBUGRSASZFOCE-XCWJXAQQSA-N
XLogP3.60
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-5-yl)phenyl]ethylamino]propyl]phosphinic acid
CID 67566559
3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
CID 67565926
lithium;3-[(1S)-1-[[(2S)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;hydride
CID 173300067
cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid
CID 67682362
cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 67741808
[(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid
CID 67566538
cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 19430126
lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate
CID 67787855
cyclohexylmethyl-[2-hydroxy-3-[(6-methoxy-3-pyridinyl)methylamino]propyl]phosphinic acid
CID 68531106
1-cyclopentyl-3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 103158093
cyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid
CID 68891174
cyclohexylmethyl-[2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 68719250

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid?
The IUPAC name of cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid (CID 67565286) is cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid.
What is the SMILES notation for cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid?
The canonical SMILES for cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid is CC(NC[C@@H](O)CP(=O)(O)CC1CCCCC1)c1cccc(-c2ncon2)c1.
What is the InChIKey of cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid?
The InChIKey is CJBUGRSASZFOCE-XCWJXAQQSA-N. The full InChI is InChI=1S/C20H30N3O4P/c1-15(17-8-5-9-18(10-17)20-22-14-27-23-20)21-11-19(24)13-28(25,26)12-16-6-3-2-4-7-16/h5,8-10,14-16,19,21,24H,2-4,6-7,11-13H2,1H3,(H,25,26)/t15?,19-/m1/s1.
What are the key properties of cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid?
cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid has a molecular weight of 407.45 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid is sourced from PubChem (CID 67565286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).