methyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate

C26H33N2O7P — CID 127026092

IUPACmethyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)C(C)NP(=O)(OCCN(C)c1cc(=O)oc2ccc(C(C)(C)C)cc12)Oc1ccccc1
InChIInChI=1S/C26H33N2O7P/c1-18(25(30)32-6)27-36(31,35-20-10-8-7-9-11-20)33-15-14-28(5)22-17-24(29)34-23-13-12-19(16-21(22)23)26(2,3)4/h7-13,16-18H,14-15H2,1-6H3,(H,27,31)
InChIKeyUSKWWESXNKLGES-UHFFFAOYSA-N
MW516.53 g/mol
LogP4.88
Rot. Bonds10

About methyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate

methyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 127026092) has the molecular formula C26H33N2O7P and a molecular weight of 516.53 g/mol. Its IUPAC name is methyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID127026092
Molecular FormulaC26H33N2O7P
Molecular Weight516.53 g/mol
Exact Mass516.20
IUPAC Namemethyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)C(C)NP(=O)(OCCN(C)c1cc(=O)oc2ccc(C(C)(C)C)cc12)Oc1ccccc1
InChIInChI=1S/C26H33N2O7P/c1-18(25(30)32-6)27-36(31,35-20-10-8-7-9-11-20)33-15-14-28(5)22-17-24(29)34-23-13-12-19(16-21(22)23)26(2,3)4/h7-13,16-18H,14-15H2,1-6H3,(H,27,31)
InChIKeyUSKWWESXNKLGES-UHFFFAOYSA-N
XLogP4.88
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 54.88
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-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

methyl 2-[[2-[methyl-(6-methyl-2-oxochromen-4-yl)amino]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 127027361
methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 166913911
methyl 2-[[(5-aminooxolan-2-yl)methoxy-phenoxyphosphoryl]amino]propanoate
CID 129125500
methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 176807905
methyl (2S)-2-[[[(2R)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 129148836
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one
CID 123983388
3,3-dimethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166914050
2-[[methyl-(2-oxochromen-4-yl)carbamoyl]amino]ethyl dihydrogen phosphate
CID 146227955
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
2-(dimethylamino)ethyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315294

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate (CID 127026092) is methyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)C(C)NP(=O)(OCCN(C)c1cc(=O)oc2ccc(C(C)(C)C)cc12)Oc1ccccc1.
What is the InChIKey of methyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is USKWWESXNKLGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N2O7P/c1-18(25(30)32-6)27-36(31,35-20-10-8-7-9-11-20)33-15-14-28(5)22-17-24(29)34-23-13-12-19(16-21(22)23)26(2,3)4/h7-13,16-18H,14-15H2,1-6H3,(H,27,31).
What are the key properties of methyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate?
methyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 516.53 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 127026092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).