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'}

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

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Related Compounds

methyl (2S)-2-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate
CID 127029051
methyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate
CID 23987620
methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 127029055
N-(1-hydroxy-4-methylpentan-2-yl)-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 163082505
7-(1-hydroxypropan-2-yloxy)-3-phenylchromen-4-one
CID 101159250
7-(3-methylbutoxy)-3-phenylchromen-4-one
CID 23931723
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769
N-(1-hydroxy-3-methylbutan-2-yl)-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 45371498
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
(4-oxo-3-phenylchromen-7-yl) 2-chloro-2-phenylacetate
CID 110274410
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3842322
2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate
CID 44625222

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).