methyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate

C25H27N2O4P — CID 16741928

IUPACmethyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(/C(C)=N/O)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N2O4P/c1-19(27-29)24(26-23(25(28)31-2)18-20-12-6-3-7-13-20)32(30,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-24,26,29H,18H2,1-2H3/b27-19+/t23-,24?/m0/s1
InChIKeyZUWQXZJHIQHKPV-PFQGYUBPSA-N
MW450.48 g/mol
LogP3.55
Rot. Bonds9

About methyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate (PubChem CID 16741928) has the molecular formula C25H27N2O4P and a molecular weight of 450.48 g/mol. Its IUPAC name is methyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate
PubChem CID16741928
Molecular FormulaC25H27N2O4P
Molecular Weight450.48 g/mol
Exact Mass450.17
IUPAC Namemethyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(/C(C)=N/O)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N2O4P/c1-19(27-29)24(26-23(25(28)31-2)18-20-12-6-3-7-13-20)32(30,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-24,26,29H,18H2,1-2H3/b27-19+/t23-,24?/m0/s1
InChIKeyZUWQXZJHIQHKPV-PFQGYUBPSA-N
XLogP3.55
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
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(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate (CID 16741928) is methyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(/C(C)=N/O)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate?
The InChIKey is ZUWQXZJHIQHKPV-PFQGYUBPSA-N. The full InChI is InChI=1S/C25H27N2O4P/c1-19(27-29)24(26-23(25(28)31-2)18-20-12-6-3-7-13-20)32(30,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-24,26,29H,18H2,1-2H3/b27-19+/t23-,24?/m0/s1.
What are the key properties of methyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate has a molecular weight of 450.48 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2E)-1-diphenylphosphoryl-2-hydroxyiminopropyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 16741928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).