propan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate

C23H26N3O8P — CID 163977419

IUPACpropan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)(C)NP(=O)(OCOc1ccc([N+](=O)[O-])c2cccnc12)Oc1ccccc1
InChIInChI=1S/C23H26N3O8P/c1-16(2)33-22(27)23(3,4)25-35(30,34-17-9-6-5-7-10-17)32-15-31-20-13-12-19(26(28)29)18-11-8-14-24-21(18)20/h5-14,16H,15H2,1-4H3,(H,25,30)
InChIKeySVJVZECWWJHBPH-UHFFFAOYSA-N
MW503.45 g/mol
LogP5.00
Rot. Bonds11

About propan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 163977419) has the molecular formula C23H26N3O8P and a molecular weight of 503.45 g/mol. Its IUPAC name is propan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID163977419
Molecular FormulaC23H26N3O8P
Molecular Weight503.45 g/mol
Exact Mass503.15
IUPAC Namepropan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)(C)NP(=O)(OCOc1ccc([N+](=O)[O-])c2cccnc12)Oc1ccccc1
InChIInChI=1S/C23H26N3O8P/c1-16(2)33-22(27)23(3,4)25-35(30,34-17-9-6-5-7-10-17)32-15-31-20-13-12-19(26(28)29)18-11-8-14-24-21(18)20/h5-14,16H,15H2,1-4H3,(H,25,30)
InChIKeySVJVZECWWJHBPH-UHFFFAOYSA-N
XLogP5.00
TPSA139.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate
CID 166679929
2-(5-nitroquinolin-8-yl)oxy-N-phenylacetamide
CID 23935853
1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate
CID 149115733
(1S)-2-(5-nitroquinolin-8-yl)oxy-1-phenylethanol
CID 97243367
(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
methyl (5-nitroquinolin-8-yl) hydrogen phosphate
CID 146455565
(5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate
CID 146455526
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321
N-(2-methoxyphenyl)-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23854456
(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
CID 19748562
(5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 159487714
2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid
CID 116524918

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate (CID 163977419) is propan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)(C)NP(=O)(OCOc1ccc([N+](=O)[O-])c2cccnc12)Oc1ccccc1.
What is the InChIKey of propan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is SVJVZECWWJHBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N3O8P/c1-16(2)33-22(27)23(3,4)25-35(30,34-17-9-6-5-7-10-17)32-15-31-20-13-12-19(26(28)29)18-11-8-14-24-21(18)20/h5-14,16H,15H2,1-4H3,(H,25,30).
What are the key properties of propan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 503.45 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163977419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).