ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate

C23H36NO6P — CID 158124555

IUPACethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate
SMILESCCOC(=O)CCP(=O)(NCC(=O)OCC)Oc1c(C(C)C)cccc1[C@H](C)C1CC1
InChIInChI=1S/C23H36NO6P/c1-6-28-21(25)13-14-31(27,24-15-22(26)29-7-2)30-23-19(16(3)4)9-8-10-20(23)17(5)18-11-12-18/h8-10,16-18H,6-7,11-15H2,1-5H3,(H,24,27)/t17-,31?/m1/s1
InChIKeyFRZTVXHEGXZRTL-WYXXSATOSA-N
MW453.52 g/mol
LogP5.00
Rot. Bonds13

About ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate

ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate (PubChem CID 158124555) has the molecular formula C23H36NO6P and a molecular weight of 453.52 g/mol. Its IUPAC name is ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate
PubChem CID158124555
Molecular FormulaC23H36NO6P
Molecular Weight453.52 g/mol
Exact Mass453.23
IUPAC Nameethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate
SMILESCCOC(=O)CCP(=O)(NCC(=O)OCC)Oc1c(C(C)C)cccc1[C@H](C)C1CC1
InChIInChI=1S/C23H36NO6P/c1-6-28-21(25)13-14-31(27,24-15-22(26)29-7-2)30-23-19(16(3)4)9-8-10-20(23)17(5)18-11-12-18/h8-10,16-18H,6-7,11-15H2,1-5H3,(H,24,27)/t17-,31?/m1/s1
InChIKeyFRZTVXHEGXZRTL-WYXXSATOSA-N
XLogP5.00
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate with MolForge

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Related Compounds

2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid
CID 118899043
ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
CID 118909709
[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid
CID 118935744
[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate
CID 174823269
methyl 2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]acetate
CID 164681533
2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid
CID 118899079
propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324027
[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate
CID 118899055
2-[[[2,6-bis[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
CID 174884503
[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] N-propan-2-ylcarbamate
CID 118909693
1-[(1R)-1-cyclobutylethyl]-2-ethoxy-3-propan-2-ylbenzene
CID 118951939
[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] N-(2-phenylethyl)carbamate
CID 174786679

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate?
The IUPAC name of ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate (CID 158124555) is ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate.
What is the SMILES notation for ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate?
The canonical SMILES for ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate is CCOC(=O)CCP(=O)(NCC(=O)OCC)Oc1c(C(C)C)cccc1[C@H](C)C1CC1.
What is the InChIKey of ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate?
The InChIKey is FRZTVXHEGXZRTL-WYXXSATOSA-N. The full InChI is InChI=1S/C23H36NO6P/c1-6-28-21(25)13-14-31(27,24-15-22(26)29-7-2)30-23-19(16(3)4)9-8-10-20(23)17(5)18-11-12-18/h8-10,16-18H,6-7,11-15H2,1-5H3,(H,24,27)/t17-,31?/m1/s1.
What are the key properties of ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate?
ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate has a molecular weight of 453.52 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate is sourced from PubChem (CID 158124555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).