benzyl (2R)-2-[[diphenylphosphoryl(pyridin-3-yl)methyl]amino]-3-phenylpropanoate

C34H31N2O3P — CID 10650237

IUPACbenzyl (2R)-2-[[diphenylphosphoryl(pyridin-3-yl)methyl]amino]-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@@H](Cc1ccccc1)NC(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H31N2O3P/c37-34(39-26-28-16-7-2-8-17-28)32(24-27-14-5-1-6-15-27)36-33(29-18-13-23-35-25-29)40(38,30-19-9-3-10-20-30)31-21-11-4-12-22-31/h1-23,25,32-33,36H,24,26H2/t32-,33?/m1/s1
InChIKeyAQKUIGFEZAOEDM-KWRHIPAJSA-N
MW546.61 g/mol
LogP6.04
Rot. Bonds11

About benzyl (2R)-2-[[diphenylphosphoryl(pyridin-3-yl)methyl]amino]-3-phenylpropanoate

benzyl (2R)-2-[[diphenylphosphoryl(pyridin-3-yl)methyl]amino]-3-phenylpropanoate (PubChem CID 10650237) has the molecular formula C34H31N2O3P and a molecular weight of 546.61 g/mol. Its IUPAC name is benzyl (2R)-2-[[diphenylphosphoryl(pyridin-3-yl)methyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[diphenylphosphoryl(pyridin-3-yl)methyl]amino]-3-phenylpropanoate
PubChem CID10650237
Molecular FormulaC34H31N2O3P
Molecular Weight546.61 g/mol
Exact Mass546.21
IUPAC Namebenzyl (2R)-2-[[diphenylphosphoryl(pyridin-3-yl)methyl]amino]-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@@H](Cc1ccccc1)NC(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H31N2O3P/c37-34(39-26-28-16-7-2-8-17-28)32(24-27-14-5-1-6-15-27)36-33(29-18-13-23-35-25-29)40(38,30-19-9-3-10-20-30)31-21-11-4-12-22-31/h1-23,25,32-33,36H,24,26H2/t32-,33?/m1/s1
InChIKeyAQKUIGFEZAOEDM-KWRHIPAJSA-N
XLogP6.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 56.04
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

(R)-diphenylphosphoryl(pyridin-3-yl)methanol
CID 736549
(S)-diphenylphosphoryl(pyridin-3-yl)methanol
CID 736548
benzyl N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]carbamate
CID 25392424
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate
CID 68502522
(1R)-2-phenyl-1-pyridin-3-ylethanol
CID 93312258
methyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate
CID 16741928
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
3-phenyl-2-pyridin-3-ylpropanoic acid;hydrochloride
CID 175333059
(2R)-3-phenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 103804335
2-phenyl-1-pyridin-3-ylethanamine
CID 10352711
(1S)-2-phenyl-1-pyridin-3-ylethanamine
CID 93312491

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[diphenylphosphoryl(pyridin-3-yl)methyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2R)-2-[[diphenylphosphoryl(pyridin-3-yl)methyl]amino]-3-phenylpropanoate (CID 10650237) is benzyl (2R)-2-[[diphenylphosphoryl(pyridin-3-yl)methyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2R)-2-[[diphenylphosphoryl(pyridin-3-yl)methyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2R)-2-[[diphenylphosphoryl(pyridin-3-yl)methyl]amino]-3-phenylpropanoate is O=C(OCc1ccccc1)[C@@H](Cc1ccccc1)NC(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[diphenylphosphoryl(pyridin-3-yl)methyl]amino]-3-phenylpropanoate?
The InChIKey is AQKUIGFEZAOEDM-KWRHIPAJSA-N. The full InChI is InChI=1S/C34H31N2O3P/c37-34(39-26-28-16-7-2-8-17-28)32(24-27-14-5-1-6-15-27)36-33(29-18-13-23-35-25-29)40(38,30-19-9-3-10-20-30)31-21-11-4-12-22-31/h1-23,25,32-33,36H,24,26H2/t32-,33?/m1/s1.
What are the key properties of benzyl (2R)-2-[[diphenylphosphoryl(pyridin-3-yl)methyl]amino]-3-phenylpropanoate?
benzyl (2R)-2-[[diphenylphosphoryl(pyridin-3-yl)methyl]amino]-3-phenylpropanoate has a molecular weight of 546.61 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[diphenylphosphoryl(pyridin-3-yl)methyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10650237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).