methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

C35H30NO11P — CID 127029055

IUPACmethyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NP(=O)(Oc1ccccc1)Oc1cc(OC(C)=O)c2c(=O)c(-c3ccc(OC(C)=O)cc3)coc2c1
InChIInChI=1S/C35H30NO11P/c1-22(37)44-26-16-14-25(15-17-26)29-21-43-31-19-28(20-32(45-23(2)38)33(31)34(29)39)47-48(41,46-27-12-8-5-9-13-27)36-30(35(40)42-3)18-24-10-6-4-7-11-24/h4-17,19-21,30H,18H2,1-3H3,(H,36,41)/t30-,48?/m0/s1
InChIKeyJDZRCFYQLLIEHM-CEYMRIKMSA-N
MW671.60 g/mol
LogP6.25
Rot. Bonds12

About methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 127029055) has the molecular formula C35H30NO11P and a molecular weight of 671.60 g/mol. Its IUPAC name is methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
PubChem CID127029055
Molecular FormulaC35H30NO11P
Molecular Weight671.60 g/mol
Exact Mass671.16
IUPAC Namemethyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NP(=O)(Oc1ccccc1)Oc1cc(OC(C)=O)c2c(=O)c(-c3ccc(OC(C)=O)cc3)coc2c1
InChIInChI=1S/C35H30NO11P/c1-22(37)44-26-16-14-25(15-17-26)29-21-43-31-19-28(20-32(45-23(2)38)33(31)34(29)39)47-48(41,46-27-12-8-5-9-13-27)36-30(35(40)42-3)18-24-10-6-4-7-11-24/h4-17,19-21,30H,18H2,1-3H3,(H,36,41)/t30-,48?/m0/s1
InChIKeyJDZRCFYQLLIEHM-CEYMRIKMSA-N
XLogP6.25
TPSA156.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.60
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 127029055) is methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NP(=O)(Oc1ccccc1)Oc1cc(OC(C)=O)c2c(=O)c(-c3ccc(OC(C)=O)cc3)coc2c1.
What is the InChIKey of methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The InChIKey is JDZRCFYQLLIEHM-CEYMRIKMSA-N. The full InChI is InChI=1S/C35H30NO11P/c1-22(37)44-26-16-14-25(15-17-26)29-21-43-31-19-28(20-32(45-23(2)38)33(31)34(29)39)47-48(41,46-27-12-8-5-9-13-27)36-30(35(40)42-3)18-24-10-6-4-7-11-24/h4-17,19-21,30H,18H2,1-3H3,(H,36,41)/t30-,48?/m0/s1.
What are the key properties of methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 671.60 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 127029055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).