[(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate

C19H22N3O9P — CID 118966296

IUPAC[(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H](C)NP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N3O9P/c1-13(2)19(23)29-12-14(3)20-32(28,30-17-8-4-15(5-9-17)21(24)25)31-18-10-6-16(7-11-18)22(26)27/h4-11,13-14H,12H2,1-3H3,(H,20,28)/t14-/m0/s1
InChIKeyRYBSQSLOJQVRKB-AWEZNQCLSA-N
MW467.37 g/mol
LogP4.25
Rot. Bonds11

About [(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate

[(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate (PubChem CID 118966296) has the molecular formula C19H22N3O9P and a molecular weight of 467.37 g/mol. Its IUPAC name is [(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate
PubChem CID118966296
Molecular FormulaC19H22N3O9P
Molecular Weight467.37 g/mol
Exact Mass467.11
IUPAC Name[(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H](C)NP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N3O9P/c1-13(2)19(23)29-12-14(3)20-32(28,30-17-8-4-15(5-9-17)21(24)25)31-18-10-6-16(7-11-18)22(26)27/h4-11,13-14H,12H2,1-3H3,(H,20,28)/t14-/m0/s1
InChIKeyRYBSQSLOJQVRKB-AWEZNQCLSA-N
XLogP4.25
TPSA160.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792
2-(dimethylamino)ethyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315294
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
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
cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835329
dimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate
CID 156758275

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate?
The IUPAC name of [(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate (CID 118966296) is [(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate.
What is the SMILES notation for [(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate?
The canonical SMILES for [(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate is CC(C)C(=O)OC[C@H](C)NP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate?
The InChIKey is RYBSQSLOJQVRKB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N3O9P/c1-13(2)19(23)29-12-14(3)20-32(28,30-17-8-4-15(5-9-17)21(24)25)31-18-10-6-16(7-11-18)22(26)27/h4-11,13-14H,12H2,1-3H3,(H,20,28)/t14-/m0/s1.
What are the key properties of [(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate?
[(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate has a molecular weight of 467.37 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate is sourced from PubChem (CID 118966296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).