methyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

C29H31N2O7P — CID 127027361

IUPACmethyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NP(=O)(OCCN(C)c1cc(=O)oc2ccc(C)cc12)Oc1ccccc1
InChIInChI=1S/C29H31N2O7P/c1-21-14-15-27-24(18-21)26(20-28(32)37-27)31(2)16-17-36-39(34,38-23-12-8-5-9-13-23)30-25(29(33)35-3)19-22-10-6-4-7-11-22/h4-15,18,20,25H,16-17,19H2,1-3H3,(H,30,34)
InChIKeyLQEHCQUNISGSML-UHFFFAOYSA-N
MW550.55 g/mol
LogP5.12
Rot. Bonds12

About methyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

methyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 127027361) has the molecular formula C29H31N2O7P and a molecular weight of 550.55 g/mol. Its IUPAC name is methyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
PubChem CID127027361
Molecular FormulaC29H31N2O7P
Molecular Weight550.55 g/mol
Exact Mass550.19
IUPAC Namemethyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NP(=O)(OCCN(C)c1cc(=O)oc2ccc(C)cc12)Oc1ccccc1
InChIInChI=1S/C29H31N2O7P/c1-21-14-15-27-24(18-21)26(20-28(32)37-27)31(2)16-17-36-39(34,38-23-12-8-5-9-13-23)30-25(29(33)35-3)19-22-10-6-4-7-11-22/h4-15,18,20,25H,16-17,19H2,1-3H3,(H,30,34)
InChIKeyLQEHCQUNISGSML-UHFFFAOYSA-N
XLogP5.12
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate
CID 127026092
(2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate
CID 156619905
benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 147334956
methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 127029055
pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 147580688
methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate
CID 56723795
octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 171611732
methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-phenylpropanoate
CID 11502299
(6-methyl-2-oxochromen-4-yl)methyl-(2-phenylethyl)phosphinic acid
CID 39378216
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate
CID 57111554
methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate
CID 11778055
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7967936

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 127027361) is methyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NP(=O)(OCCN(C)c1cc(=O)oc2ccc(C)cc12)Oc1ccccc1.
What is the InChIKey of methyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The InChIKey is LQEHCQUNISGSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N2O7P/c1-21-14-15-27-24(18-21)26(20-28(32)37-27)31(2)16-17-36-39(34,38-23-12-8-5-9-13-23)30-25(29(33)35-3)19-22-10-6-4-7-11-22/h4-15,18,20,25H,16-17,19H2,1-3H3,(H,30,34).
What are the key properties of methyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
methyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 550.55 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 127027361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).