tert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate

C27H36NO7P — CID 118426468

IUPACtert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate
SMILESCC(=O)c1ccc(OCCP(=O)(CCOc2ccc(C(C)=O)cc2)NCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H36NO7P/c1-20(29)22-6-10-24(11-7-22)33-16-18-36(32,28-15-14-26(31)35-27(3,4)5)19-17-34-25-12-8-23(9-13-25)21(2)30/h6-13H,14-19H2,1-5H3,(H,28,32)
InChIKeyYWDKCYVBKOFCFK-UHFFFAOYSA-N
MW517.56 g/mol
LogP5.15
Rot. Bonds14

About tert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate

tert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate (PubChem CID 118426468) has the molecular formula C27H36NO7P and a molecular weight of 517.56 g/mol. Its IUPAC name is tert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate
PubChem CID118426468
Molecular FormulaC27H36NO7P
Molecular Weight517.56 g/mol
Exact Mass517.22
IUPAC Nametert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate
SMILESCC(=O)c1ccc(OCCP(=O)(CCOc2ccc(C(C)=O)cc2)NCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H36NO7P/c1-20(29)22-6-10-24(11-7-22)33-16-18-36(32,28-15-14-26(31)35-27(3,4)5)19-17-34-25-12-8-23(9-13-25)21(2)30/h6-13H,14-19H2,1-5H3,(H,28,32)
InChIKeyYWDKCYVBKOFCFK-UHFFFAOYSA-N
XLogP5.15
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate
CID 118426469
tert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate
CID 118362362
(4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 9043385
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687603
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
CID 58107588
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062
2-(4-acetylphenoxy)ethylcarbamic acid
CID 69331429
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate
CID 58498087
tert-butyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 46841627
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate?
The IUPAC name of tert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate (CID 118426468) is tert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate?
The canonical SMILES for tert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate is CC(=O)c1ccc(OCCP(=O)(CCOc2ccc(C(C)=O)cc2)NCCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate?
The InChIKey is YWDKCYVBKOFCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36NO7P/c1-20(29)22-6-10-24(11-7-22)33-16-18-36(32,28-15-14-26(31)35-27(3,4)5)19-17-34-25-12-8-23(9-13-25)21(2)30/h6-13H,14-19H2,1-5H3,(H,28,32).
What are the key properties of tert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate?
tert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate has a molecular weight of 517.56 g/mol, XLogP of 5.15, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate is sourced from PubChem (CID 118426468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).