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

C28H28NO8P — CID 127028434

IUPACmethyl (2S)-2-[[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NP(=O)(Oc1ccccc1)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIInChI=1S/C28H28NO8P/c1-18(2)15-25(28(32)34-3)29-38(33,36-21-7-5-4-6-8-21)37-22-13-14-23-26(16-22)35-17-24(27(23)31)19-9-11-20(30)12-10-19/h4-14,16-18,25,30H,15H2,1-3H3,(H,29,33)/t25-,38?/m0/s1
InChIKeyQUYKAYFDNWAECP-RAMHPWKZSA-N
MW537.51 g/mol
LogP5.91
Rot. Bonds10

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

methyl (2S)-2-[[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate (PubChem CID 127028434) has the molecular formula C28H28NO8P and a molecular weight of 537.51 g/mol. Its IUPAC name is methyl (2S)-2-[[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate
PubChem CID127028434
Molecular FormulaC28H28NO8P
Molecular Weight537.51 g/mol
Exact Mass537.16
IUPAC Namemethyl (2S)-2-[[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NP(=O)(Oc1ccccc1)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIInChI=1S/C28H28NO8P/c1-18(2)15-25(28(32)34-3)29-38(33,36-21-7-5-4-6-8-21)37-22-13-14-23-26(16-22)35-17-24(27(23)31)19-9-11-20(30)12-10-19/h4-14,16-18,25,30H,15H2,1-3H3,(H,29,33)/t25-,38?/m0/s1
InChIKeyQUYKAYFDNWAECP-RAMHPWKZSA-N
XLogP5.91
TPSA124.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.51
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate (CID 127028434) is methyl (2S)-2-[[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NP(=O)(Oc1ccccc1)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1.
What is the InChIKey of methyl (2S)-2-[[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
The InChIKey is QUYKAYFDNWAECP-RAMHPWKZSA-N. The full InChI is InChI=1S/C28H28NO8P/c1-18(2)15-25(28(32)34-3)29-38(33,36-21-7-5-4-6-8-21)37-22-13-14-23-26(16-22)35-17-24(27(23)31)19-9-11-20(30)12-10-19/h4-14,16-18,25,30H,15H2,1-3H3,(H,29,33)/t25-,38?/m0/s1.
What are the key properties of methyl (2S)-2-[[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
methyl (2S)-2-[[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate has a molecular weight of 537.51 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 127028434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).