ethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate

C31H48NO6P — CID 130324415

IUPACethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCCCc1cc(-c2cc(CCC)c(OP(=O)(COC)N[C@@H](C)C(=O)OCC)c(CCC)c2)cc(CCC)c1O
InChIInChI=1S/C31H48NO6P/c1-8-13-23-17-27(18-24(14-9-2)29(23)33)28-19-25(15-10-3)30(26(20-28)16-11-4)38-39(35,21-36-7)32-22(6)31(34)37-12-5/h17-20,22,33H,8-16,21H2,1-7H3,(H,32,35)/t22-,39?/m0/s1
InChIKeyDYFLCQCYVAUNAW-ORLSSACPSA-N
MW561.70 g/mol
LogP7.59
Rot. Bonds17

About ethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate

ethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate (PubChem CID 130324415) has the molecular formula C31H48NO6P and a molecular weight of 561.70 g/mol. Its IUPAC name is ethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
PubChem CID130324415
Molecular FormulaC31H48NO6P
Molecular Weight561.70 g/mol
Exact Mass561.32
IUPAC Nameethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCCCc1cc(-c2cc(CCC)c(OP(=O)(COC)N[C@@H](C)C(=O)OCC)c(CCC)c2)cc(CCC)c1O
InChIInChI=1S/C31H48NO6P/c1-8-13-23-17-27(18-24(14-9-2)29(23)33)28-19-25(15-10-3)30(26(20-28)16-11-4)38-39(35,21-36-7)32-22(6)31(34)37-12-5/h17-20,22,33H,8-16,21H2,1-7H3,(H,32,35)/t22-,39?/m0/s1
InChIKeyDYFLCQCYVAUNAW-ORLSSACPSA-N
XLogP7.59
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
[(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324165
ethyl 2-[[(2,6-dimethylphenoxy)-ethylphosphoryl]amino]propanoate
CID 143041195
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-[[chloro(methoxymethyl)phosphoryl]amino]propanoate
CID 130324026
ethyl (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
CID 175315690
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 71120514
(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
propan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
CID 130300862
methyl 2-hydroxy-5-(4-methylphenyl)-3-propylbenzoate
CID 143170652

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate (CID 130324415) is ethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate is CCCc1cc(-c2cc(CCC)c(OP(=O)(COC)N[C@@H](C)C(=O)OCC)c(CCC)c2)cc(CCC)c1O.
What is the InChIKey of ethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The InChIKey is DYFLCQCYVAUNAW-ORLSSACPSA-N. The full InChI is InChI=1S/C31H48NO6P/c1-8-13-23-17-27(18-24(14-9-2)29(23)33)28-19-25(15-10-3)30(26(20-28)16-11-4)38-39(35,21-36-7)32-22(6)31(34)37-12-5/h17-20,22,33H,8-16,21H2,1-7H3,(H,32,35)/t22-,39?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
ethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate has a molecular weight of 561.70 g/mol, XLogP of 7.59, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate is sourced from PubChem (CID 130324415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).