ethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate

C22H34NO7P — CID 54347440

IUPACethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate
SMILESCCOC(=O)C(C=C(COCc1ccccc1)CP(=O)(OC(C)C)OC(C)C)NC=O
InChIInChI=1S/C22H34NO7P/c1-6-28-22(25)21(23-16-24)12-20(14-27-13-19-10-8-7-9-11-19)15-31(26,29-17(2)3)30-18(4)5/h7-12,16-18,21H,6,13-15H2,1-5H3,(H,23,24)
InChIKeyUDHBNZAJPQGVJS-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.85
Rot. Bonds15

About ethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate

ethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate (PubChem CID 54347440) has the molecular formula C22H34NO7P and a molecular weight of 455.49 g/mol. Its IUPAC name is ethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate.

Molecular Properties

Compound Nameethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate
PubChem CID54347440
Molecular FormulaC22H34NO7P
Molecular Weight455.49 g/mol
Exact Mass455.21
IUPAC Nameethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate
SMILESCCOC(=O)C(C=C(COCc1ccccc1)CP(=O)(OC(C)C)OC(C)C)NC=O
InChIInChI=1S/C22H34NO7P/c1-6-28-22(25)21(23-16-24)12-20(14-27-13-19-10-8-7-9-11-19)15-31(26,29-17(2)3)30-18(4)5/h7-12,16-18,21H,6,13-15H2,1-5H3,(H,23,24)
InChIKeyUDHBNZAJPQGVJS-UHFFFAOYSA-N
XLogP3.85
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate
CID 86745092
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
ethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate
CID 91500277
ethyl (2S)-2-(phenylmethoxyamino)propanoate
CID 100999718
[dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate
CID 174469864
ethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate
CID 102355540
ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate
CID 146186329
ethyl (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
ethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate
CID 11044926
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
CID 11099256

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate?
The IUPAC name of ethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate (CID 54347440) is ethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate.
What is the SMILES notation for ethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate?
The canonical SMILES for ethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate is CCOC(=O)C(C=C(COCc1ccccc1)CP(=O)(OC(C)C)OC(C)C)NC=O.
What is the InChIKey of ethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate?
The InChIKey is UDHBNZAJPQGVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34NO7P/c1-6-28-22(25)21(23-16-24)12-20(14-27-13-19-10-8-7-9-11-19)15-31(26,29-17(2)3)30-18(4)5/h7-12,16-18,21H,6,13-15H2,1-5H3,(H,23,24).
What are the key properties of ethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate?
ethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate has a molecular weight of 455.49 g/mol, XLogP of 3.85, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate is sourced from PubChem (CID 54347440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).