propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate

C18H29N2O7P — CID 174991134

IUPACpropan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
SMILESCCCCCCOP(=O)(NC(C)C(=O)OC(C)C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H29N2O7P/c1-5-6-7-8-13-25-28(24,19-15(4)18(21)26-14(2)3)27-17-11-9-16(10-12-17)20(22)23/h9-12,14-15H,5-8,13H2,1-4H3,(H,19,24)
InChIKeyZLWMZQLAVVLBDG-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.61
Rot. Bonds13

About propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate

propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate (PubChem CID 174991134) has the molecular formula C18H29N2O7P and a molecular weight of 416.41 g/mol. Its IUPAC name is propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
PubChem CID174991134
Molecular FormulaC18H29N2O7P
Molecular Weight416.41 g/mol
Exact Mass416.17
IUPAC Namepropan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
SMILESCCCCCCOP(=O)(NC(C)C(=O)OC(C)C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H29N2O7P/c1-5-6-7-8-13-25-28(24,19-15(4)18(21)26-14(2)3)27-17-11-9-16(10-12-17)20(22)23/h9-12,14-15H,5-8,13H2,1-4H3,(H,19,24)
InChIKeyZLWMZQLAVVLBDG-UHFFFAOYSA-N
XLogP4.61
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 163215141
propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688295
propan-2-yl (2S)-2-[[(4-chlorophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688312
propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688293
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156635379
(3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315195
didecyl (4-nitrophenyl) phosphate
CID 71347067
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 58664005

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate (CID 174991134) is propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate is CCCCCCOP(=O)(NC(C)C(=O)OC(C)C)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The InChIKey is ZLWMZQLAVVLBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N2O7P/c1-5-6-7-8-13-25-28(24,19-15(4)18(21)26-14(2)3)27-17-11-9-16(10-12-17)20(22)23/h9-12,14-15H,5-8,13H2,1-4H3,(H,19,24).
What are the key properties of propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate?
propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate has a molecular weight of 416.41 g/mol, XLogP of 4.61, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 174991134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).