(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol

C21H30NO4P — CID 12965017

IUPAC(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol
SMILESCCOP(=O)(CN(Cc1ccccc1)[C@H](CO)Cc1ccccc1)OCC
InChIInChI=1S/C21H30NO4P/c1-3-25-27(24,26-4-2)18-22(16-20-13-9-6-10-14-20)21(17-23)15-19-11-7-5-8-12-19/h5-14,21,23H,3-4,15-18H2,1-2H3/t21-/m0/s1
InChIKeyXEPBNCATUPVVKT-NRFANRHFSA-N
MW391.45 g/mol
LogP4.32
Rot. Bonds12

About (2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol

(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol (PubChem CID 12965017) has the molecular formula C21H30NO4P and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol
PubChem CID12965017
Molecular FormulaC21H30NO4P
Molecular Weight391.45 g/mol
Exact Mass391.19
IUPAC Name(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol
SMILESCCOP(=O)(CN(Cc1ccccc1)[C@H](CO)Cc1ccccc1)OCC
InChIInChI=1S/C21H30NO4P/c1-3-25-27(24,26-4-2)18-22(16-20-13-9-6-10-14-20)21(17-23)15-19-11-7-5-8-12-19/h5-14,21,23H,3-4,15-18H2,1-2H3/t21-/m0/s1
InChIKeyXEPBNCATUPVVKT-NRFANRHFSA-N
XLogP4.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-2-phenylethanol
CID 11314906
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
(2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol
CID 12990031
(2R)-2-(dipropylamino)-3-phenylpropan-1-ol
CID 107861512
N-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine
CID 59788397
2-[benzyl(ethyl)amino]butan-1-ol
CID 131985629
2-diethoxyphosphorylethylbenzene
CID 3448525
(1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol
CID 101231689
3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile
CID 170222607
N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide
CID 102238133
3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid
CID 82327539
(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol
CID 11190239

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol (CID 12965017) is (2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol is CCOP(=O)(CN(Cc1ccccc1)[C@H](CO)Cc1ccccc1)OCC.
What is the InChIKey of (2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol?
The InChIKey is XEPBNCATUPVVKT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30NO4P/c1-3-25-27(24,26-4-2)18-22(16-20-13-9-6-10-14-20)21(17-23)15-19-11-7-5-8-12-19/h5-14,21,23H,3-4,15-18H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol?
(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol has a molecular weight of 391.45 g/mol, XLogP of 4.32, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 12965017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).