tert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate

C22H36NO5P — CID 68622142

IUPACtert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](O)CP(=O)(CC1CCCCC1)OCc1ccccc1
InChIInChI=1S/C22H36NO5P/c1-22(2,3)28-21(25)23-14-20(24)17-29(26,16-19-12-8-5-9-13-19)27-15-18-10-6-4-7-11-18/h4,6-7,10-11,19-20,24H,5,8-9,12-17H2,1-3H3,(H,23,25)/t20-,29?/m1/s1
InChIKeyUMJDHPNCYZYTNY-CUXXENAFSA-N
MW425.51 g/mol
LogP4.95
Rot. Bonds9

About tert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate

tert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate (PubChem CID 68622142) has the molecular formula C22H36NO5P and a molecular weight of 425.51 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate
PubChem CID68622142
Molecular FormulaC22H36NO5P
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Nametert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](O)CP(=O)(CC1CCCCC1)OCc1ccccc1
InChIInChI=1S/C22H36NO5P/c1-22(2,3)28-21(25)23-14-20(24)17-29(26,16-19-12-8-5-9-13-19)27-15-18-10-6-4-7-11-18/h4,6-7,10-11,19-20,24H,5,8-9,12-17H2,1-3H3,(H,23,25)/t20-,29?/m1/s1
InChIKeyUMJDHPNCYZYTNY-CUXXENAFSA-N
XLogP4.95
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate
CID 143150530
1-amino-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propan-2-ol;hydrochloride
CID 68622113
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68622018
benzyl N-[1-[[1-[[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68622019
cyclohexylmethyl-[2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 68719250
tert-butyl N-[3-[3-(cyclohexylmethoxy)phenyl]-2-hydroxypropyl]carbamate
CID 58027630
tert-butyl N-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-fluoro-3-methylbutyl]carbamate
CID 118424356
benzyl 2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 91450223
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708309
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate (CID 68622142) is tert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](O)CP(=O)(CC1CCCCC1)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate?
The InChIKey is UMJDHPNCYZYTNY-CUXXENAFSA-N. The full InChI is InChI=1S/C22H36NO5P/c1-22(2,3)28-21(25)23-14-20(24)17-29(26,16-19-12-8-5-9-13-19)27-15-18-10-6-4-7-11-18/h4,6-7,10-11,19-20,24H,5,8-9,12-17H2,1-3H3,(H,23,25)/t20-,29?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate?
tert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate has a molecular weight of 425.51 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 68622142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).