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

C30H30NO9P — CID 127029051

IUPACmethyl (2S)-2-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NP(=O)(Oc1ccccc1)Oc1ccc2c(=O)c(-c3ccc(OC(C)=O)cc3)coc2c1
InChIInChI=1S/C30H30NO9P/c1-19(2)16-27(30(34)36-4)31-41(35,39-23-8-6-5-7-9-23)40-24-14-15-25-28(17-24)37-18-26(29(25)33)21-10-12-22(13-11-21)38-20(3)32/h5-15,17-19,27H,16H2,1-4H3,(H,31,35)/t27-,41?/m0/s1
InChIKeyFTCPMRWKFXLHTE-VNFCCXQASA-N
MW579.54 g/mol
LogP6.13
Rot. Bonds11

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

methyl (2S)-2-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate (PubChem CID 127029051) has the molecular formula C30H30NO9P and a molecular weight of 579.54 g/mol. Its IUPAC name is methyl (2S)-2-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate
PubChem CID127029051
Molecular FormulaC30H30NO9P
Molecular Weight579.54 g/mol
Exact Mass579.17
IUPAC Namemethyl (2S)-2-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NP(=O)(Oc1ccccc1)Oc1ccc2c(=O)c(-c3ccc(OC(C)=O)cc3)coc2c1
InChIInChI=1S/C30H30NO9P/c1-19(2)16-27(30(34)36-4)31-41(35,39-23-8-6-5-7-9-23)40-24-14-15-25-28(17-24)37-18-26(29(25)33)21-10-12-22(13-11-21)38-20(3)32/h5-15,17-19,27H,16H2,1-4H3,(H,31,35)/t27-,41?/m0/s1
InChIKeyFTCPMRWKFXLHTE-VNFCCXQASA-N
XLogP6.13
TPSA130.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.54
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate (CID 127029051) is methyl (2S)-2-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NP(=O)(Oc1ccccc1)Oc1ccc2c(=O)c(-c3ccc(OC(C)=O)cc3)coc2c1.
What is the InChIKey of methyl (2S)-2-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
The InChIKey is FTCPMRWKFXLHTE-VNFCCXQASA-N. The full InChI is InChI=1S/C30H30NO9P/c1-19(2)16-27(30(34)36-4)31-41(35,39-23-8-6-5-7-9-23)40-24-14-15-25-28(17-24)37-18-26(29(25)33)21-10-12-22(13-11-21)38-20(3)32/h5-15,17-19,27H,16H2,1-4H3,(H,31,35)/t27-,41?/m0/s1.
What are the key properties of methyl (2S)-2-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
methyl (2S)-2-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate has a molecular weight of 579.54 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 127029051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).