2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid

C30H42NO11P — CID 163945395

IUPAC2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCCC(=O)COCCOCCNC(=O)CCP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H42NO11P/c32-28(12-7-15-37-17-20-40-25-30(34)35)24-39-19-18-38-16-14-31-29(33)13-21-43(36,41-22-26-8-3-1-4-9-26)42-23-27-10-5-2-6-11-27/h1-6,8-11H,7,12-25H2,(H,31,33)(H,34,35)
InChIKeyRUQIYSYQDAMYIE-UHFFFAOYSA-N
MW623.64 g/mol
LogP3.62
Rot. Bonds26

About 2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid

2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (PubChem CID 163945395) has the molecular formula C30H42NO11P and a molecular weight of 623.64 g/mol. Its IUPAC name is 2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
PubChem CID163945395
Molecular FormulaC30H42NO11P
Molecular Weight623.64 g/mol
Exact Mass623.25
IUPAC Name2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCCC(=O)COCCOCCNC(=O)CCP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H42NO11P/c32-28(12-7-15-37-17-20-40-25-30(34)35)24-39-19-18-38-16-14-31-29(33)13-21-43(36,41-22-26-8-3-1-4-9-26)42-23-27-10-5-2-6-11-27/h1-6,8-11H,7,12-25H2,(H,31,33)(H,34,35)
InChIKeyRUQIYSYQDAMYIE-UHFFFAOYSA-N
XLogP3.62
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.64
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-bis(phenylmethoxy)phosphorylpropanoic acid
CID 46223844
benzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid
CID 145339533
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[16-bis(phenylmethoxy)phosphoryl-2-[14-bis(phenylmethoxy)phosphoryltetradecyl]-2-phenylmethoxycarbonylhexadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 165116619
2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
CID 87434108
5-methoxy-1-phenylmethoxypentan-2-one
CID 130933829
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate
CID 163562316
benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170898622
formic acid;23-[2-[2-[7-(2-methoxyethoxy)-2-oxoheptoxy]ethoxy]ethylamino]-18,23-dioxotricosanoic acid
CID 156738604
1-(methylamino)-6-phenylmethoxyhexan-3-one
CID 130588813
2-[2-(3-phenylpropylcarbamoylamino)ethoxy]acetic acid
CID 79463144
2-[2-[(2-pyridin-3-ylacetyl)amino]ethoxy]acetic acid
CID 79457634

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (CID 163945395) is 2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is O=C(O)COCCOCCCC(=O)COCCOCCNC(=O)CCP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?
The InChIKey is RUQIYSYQDAMYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42NO11P/c32-28(12-7-15-37-17-20-40-25-30(34)35)24-39-19-18-38-16-14-31-29(33)13-21-43(36,41-22-26-8-3-1-4-9-26)42-23-27-10-5-2-6-11-27/h1-6,8-11H,7,12-25H2,(H,31,33)(H,34,35).
What are the key properties of 2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?
2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid has a molecular weight of 623.64 g/mol, XLogP of 3.62, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is sourced from PubChem (CID 163945395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).