(1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol

C28H34NO3P — CID 101231689

IUPAC(1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol
SMILESC=CCP(=O)(OCC)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H34NO3P/c1-3-20-33(31,32-4-2)28(30)27(21-24-14-8-5-9-15-24)29(22-25-16-10-6-11-17-25)23-26-18-12-7-13-19-26/h3,5-19,27-28,30H,1,4,20-23H2,2H3/t27-,28+,33?/m0/s1
InChIKeyJDYXSGMMJVROPP-BAMOCYGKSA-N
MW463.56 g/mol
LogP6.12
Rot. Bonds13

About (1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol

(1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol (PubChem CID 101231689) has the molecular formula C28H34NO3P and a molecular weight of 463.56 g/mol. Its IUPAC name is (1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol
PubChem CID101231689
Molecular FormulaC28H34NO3P
Molecular Weight463.56 g/mol
Exact Mass463.23
IUPAC Name(1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol
SMILESC=CCP(=O)(OCC)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H34NO3P/c1-3-20-33(31,32-4-2)28(30)27(21-24-14-8-5-9-15-24)29(22-25-16-10-6-11-17-25)23-26-18-12-7-13-19-26/h3,5-19,27-28,30H,1,4,20-23H2,2H3/t27-,28+,33?/m0/s1
InChIKeyJDYXSGMMJVROPP-BAMOCYGKSA-N
XLogP6.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
(2S,3R,4R)-2-(dibenzylamino)-4-diphenylphosphoryl-1-phenylpentan-3-ol
CID 15315874
(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol
CID 11190239
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
(2S,3S,4R)-2-(dibenzylamino)-4-diphenylphosphoryl-1-phenylpentan-3-ol
CID 15315873
(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol
CID 12965017
(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
CID 11759226
(2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol
CID 69017314
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
CID 86226011
N-benzyl-ethoxy-N-[hydroxy(methyl)phosphoryl]phosphonamidic acid
CID 58140309
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol?
The IUPAC name of (1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol (CID 101231689) is (1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol.
What is the SMILES notation for (1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol?
The canonical SMILES for (1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol is C=CCP(=O)(OCC)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol?
The InChIKey is JDYXSGMMJVROPP-BAMOCYGKSA-N. The full InChI is InChI=1S/C28H34NO3P/c1-3-20-33(31,32-4-2)28(30)27(21-24-14-8-5-9-15-24)29(22-25-16-10-6-11-17-25)23-26-18-12-7-13-19-26/h3,5-19,27-28,30H,1,4,20-23H2,2H3/t27-,28+,33?/m0/s1.
What are the key properties of (1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol?
(1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol has a molecular weight of 463.56 g/mol, XLogP of 6.12, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol is sourced from PubChem (CID 101231689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).