ethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate

C35H52NO6P — CID 174938191

IUPACethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCCOC(=O)C(C)NP(=O)(COC)Oc1c(C(C)C)cc(-c2cc(C(C)C)c(O)c(C(C)C3CC3)c2)cc1C(C)C1CC1
InChIInChI=1S/C35H52NO6P/c1-10-41-35(38)24(8)36-43(39,19-40-9)42-34-30(21(4)5)16-28(18-32(34)23(7)26-13-14-26)27-15-29(20(2)3)33(37)31(17-27)22(6)25-11-12-25/h15-18,20-26,37H,10-14,19H2,1-9H3,(H,36,39)
InChIKeyOQASIGQELALVOD-UHFFFAOYSA-N
MW613.78 g/mol
LogP9.05
Rot. Bonds15

About ethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate

ethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate (PubChem CID 174938191) has the molecular formula C35H52NO6P and a molecular weight of 613.78 g/mol. Its IUPAC name is ethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
PubChem CID174938191
Molecular FormulaC35H52NO6P
Molecular Weight613.78 g/mol
Exact Mass613.35
IUPAC Nameethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCCOC(=O)C(C)NP(=O)(COC)Oc1c(C(C)C)cc(-c2cc(C(C)C)c(O)c(C(C)C3CC3)c2)cc1C(C)C1CC1
InChIInChI=1S/C35H52NO6P/c1-10-41-35(38)24(8)36-43(39,19-40-9)42-34-30(21(4)5)16-28(18-32(34)23(7)26-13-14-26)27-15-29(20(2)3)33(37)31(17-27)22(6)25-11-12-25/h15-18,20-26,37H,10-14,19H2,1-9H3,(H,36,39)
InChIKeyOQASIGQELALVOD-UHFFFAOYSA-N
XLogP9.05
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
CID 130300917
ethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324415
propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324027
4-[3,5-bis[(1R)-1-cyclopropylethyl]-4-hydroxyphenyl]-2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol
CID 145399586
2-[[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy-(methoxymethyl)phosphoryl]amino]propanoic acid
CID 175097684
(2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]propanoic acid
CID 175090615
2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid
CID 174938192
2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
CID 175315690
ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate
CID 158124555
2-[[[2,6-bis[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
CID 174884503
ethyl 2-[[(2,6-dimethylphenoxy)-ethylphosphoryl]amino]propanoate
CID 143041195
2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid
CID 118899043

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The IUPAC name of ethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate (CID 174938191) is ethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The canonical SMILES for ethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate is CCOC(=O)C(C)NP(=O)(COC)Oc1c(C(C)C)cc(-c2cc(C(C)C)c(O)c(C(C)C3CC3)c2)cc1C(C)C1CC1.
What is the InChIKey of ethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The InChIKey is OQASIGQELALVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52NO6P/c1-10-41-35(38)24(8)36-43(39,19-40-9)42-34-30(21(4)5)16-28(18-32(34)23(7)26-13-14-26)27-15-29(20(2)3)33(37)31(17-27)22(6)25-11-12-25/h15-18,20-26,37H,10-14,19H2,1-9H3,(H,36,39).
What are the key properties of ethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
ethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate has a molecular weight of 613.78 g/mol, XLogP of 9.05, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate is sourced from PubChem (CID 174938191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).