(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol

C26H32NO4P — CID 11190239

IUPAC(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol
SMILESCOP(=O)(C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)OC
InChIInChI=1S/C26H32NO4P/c1-30-32(29,31-2)21-26(28)25(18-22-12-6-3-7-13-22)27(19-23-14-8-4-9-15-23)20-24-16-10-5-11-17-24/h3-17,25-26,28H,18-21H2,1-2H3/t25-,26-/m0/s1
InChIKeyZHYCWQYTLXYAIQ-UIOOFZCWSA-N
MW453.52 g/mol
LogP5.15
Rot. Bonds12

About (2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol

(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol (PubChem CID 11190239) has the molecular formula C26H32NO4P and a molecular weight of 453.52 g/mol. Its IUPAC name is (2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol
PubChem CID11190239
Molecular FormulaC26H32NO4P
Molecular Weight453.52 g/mol
Exact Mass453.21
IUPAC Name(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol
SMILESCOP(=O)(C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)OC
InChIInChI=1S/C26H32NO4P/c1-30-32(29,31-2)21-26(28)25(18-22-12-6-3-7-13-22)27(19-23-14-8-4-9-15-23)20-24-16-10-5-11-17-24/h3-17,25-26,28H,18-21H2,1-2H3/t25-,26-/m0/s1
InChIKeyZHYCWQYTLXYAIQ-UIOOFZCWSA-N
XLogP5.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.15
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

(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
[3-dimethoxyphosphoryl-2-(dimethoxyphosphorylmethyl)propyl]benzene
CID 14030878
[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
CID 53395265
(2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride
CID 69339752
(2S,3R,4R)-2-(dibenzylamino)-4-diphenylphosphoryl-1-phenylpentan-3-ol
CID 15315874
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
(2S,3S,4R)-2-(dibenzylamino)-4-diphenylphosphoryl-1-phenylpentan-3-ol
CID 15315873
(5S)-5-amino-2-(dibenzylamino)-1,6-diphenylhexan-3-ol
CID 70292967
ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 11213030
(3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one
CID 118184134
(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
CID 11759226

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol (CID 11190239) is (2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol is COP(=O)(C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)OC.
What is the InChIKey of (2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol?
The InChIKey is ZHYCWQYTLXYAIQ-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H32NO4P/c1-30-32(29,31-2)21-26(28)25(18-22-12-6-3-7-13-22)27(19-23-14-8-4-9-15-23)20-24-16-10-5-11-17-24/h3-17,25-26,28H,18-21H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of (2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol?
(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol has a molecular weight of 453.52 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol is sourced from PubChem (CID 11190239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).