methyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate

C34H41F2N2O9P — CID 152761665

IUPACmethyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(C[C@](N)(C(=O)NCCCCOc2ccccc2C(=O)OC)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C34H41F2N2O9P/c1-4-46-48(42,47-5-2)34(35,36)27-19-17-25(18-20-27)23-33(37,32(41)45-24-26-13-7-6-8-14-26)31(40)38-21-11-12-22-44-29-16-10-9-15-28(29)30(39)43-3/h6-10,13-20H,4-5,11-12,21-24,37H2,1-3H3,(H,38,40)/t33-/m0/s1
InChIKeyFMGJSVPOMIABLP-XIFFEERXSA-N
MW690.68 g/mol
LogP5.75
Rot. Bonds19

About methyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate

methyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate (PubChem CID 152761665) has the molecular formula C34H41F2N2O9P and a molecular weight of 690.68 g/mol. Its IUPAC name is methyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate
PubChem CID152761665
Molecular FormulaC34H41F2N2O9P
Molecular Weight690.68 g/mol
Exact Mass690.25
IUPAC Namemethyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(C[C@](N)(C(=O)NCCCCOc2ccccc2C(=O)OC)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C34H41F2N2O9P/c1-4-46-48(42,47-5-2)34(35,36)27-19-17-25(18-20-27)23-33(37,32(41)45-24-26-13-7-6-8-14-26)31(40)38-21-11-12-22-44-29-16-10-9-15-28(29)30(39)43-3/h6-10,13-20H,4-5,11-12,21-24,37H2,1-3H3,(H,38,40)/t33-/m0/s1
InChIKeyFMGJSVPOMIABLP-XIFFEERXSA-N
XLogP5.75
TPSA152.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.68
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate with MolForge

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Related Compounds

N-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide
CID 87567738
methyl 2-[tert-butyl(ethoxy)phosphoryl]oxybenzoate
CID 171426087
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
(4-methoxycarbonylphenyl)methyl 2-(2-phenoxyethoxy)benzoate
CID 2379646
dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate
CID 155701388
ethoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 89155670
methyl 2-(6-chlorohexoxy)benzoate
CID 55053094
methyl 2-(4-bromobutoxy)benzoate
CID 11066070
methyl 2-hydroxy-3-(2-phenylmethoxycarbonylphenyl)benzoate
CID 169094954
methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate
CID 10452745
2-amino-2-methyl-N-(4-phenylmethoxybutyl)propanamide
CID 119311846
methyl 2-(2-aminoethoxy)benzoate
CID 14273287

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate?
The IUPAC name of methyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate (CID 152761665) is methyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate.
What is the SMILES notation for methyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate?
The canonical SMILES for methyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate is CCOP(=O)(OCC)C(F)(F)c1ccc(C[C@](N)(C(=O)NCCCCOc2ccccc2C(=O)OC)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate?
The InChIKey is FMGJSVPOMIABLP-XIFFEERXSA-N. The full InChI is InChI=1S/C34H41F2N2O9P/c1-4-46-48(42,47-5-2)34(35,36)27-19-17-25(18-20-27)23-33(37,32(41)45-24-26-13-7-6-8-14-26)31(40)38-21-11-12-22-44-29-16-10-9-15-28(29)30(39)43-3/h6-10,13-20H,4-5,11-12,21-24,37H2,1-3H3,(H,38,40)/t33-/m0/s1.
What are the key properties of methyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate?
methyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate has a molecular weight of 690.68 g/mol, XLogP of 5.75, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate is sourced from PubChem (CID 152761665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).