cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid

C18H28Cl2NO3P — CID 67682362

IUPACcyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid
SMILESC[C@@H](NC[C@@H](O)CP(=O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)/t13-,16-/m1/s1
InChIKeyJGGVBBYJRQOPPA-CZUORRHYSA-N
MW408.31 g/mol
LogP4.86
Rot. Bonds8

About cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid

cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid (PubChem CID 67682362) has the molecular formula C18H28Cl2NO3P and a molecular weight of 408.31 g/mol. Its IUPAC name is cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid.

Molecular Properties

Compound Namecyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid
PubChem CID67682362
Molecular FormulaC18H28Cl2NO3P
Molecular Weight408.31 g/mol
Exact Mass407.12
IUPAC Namecyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid
SMILESC[C@@H](NC[C@@H](O)CP(=O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)/t13-,16-/m1/s1
InChIKeyJGGVBBYJRQOPPA-CZUORRHYSA-N
XLogP4.86
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 19430126
3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
CID 67565926
benzyl-[(2S)-3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 18658145
lithium;3-[(1S)-1-[[(2S)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;hydride
CID 173300067
cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-5-yl)phenyl]ethylamino]propyl]phosphinic acid
CID 67566559
cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid
CID 67565286
cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 67741808
benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride
CID 67741771
lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate
CID 67787855
N-[1-(3,4-dichlorophenyl)ethyl]cyclohexanamine
CID 43078885
[(2R)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 11573547
benzyl-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid
CID 18658110

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid?
The IUPAC name of cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid (CID 67682362) is cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid.
What is the SMILES notation for cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid?
The canonical SMILES for cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid is C[C@@H](NC[C@@H](O)CP(=O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid?
The InChIKey is JGGVBBYJRQOPPA-CZUORRHYSA-N. The full InChI is InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)/t13-,16-/m1/s1.
What are the key properties of cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid?
cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid has a molecular weight of 408.31 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid is sourced from PubChem (CID 67682362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).