3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

C19H23N2O8P — CID 156835242

IUPAC3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCOCCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N2O8P/c1-15(19(22)27-14-6-13-26-2)20-30(25,28-17-7-4-3-5-8-17)29-18-11-9-16(10-12-18)21(23)24/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,20,25)/t15-,30?/m0/s1
InChIKeyVQBHZQWCGULPGK-ZGTMUKSFSA-N
MW438.37 g/mol
LogP3.72
Rot. Bonds12

About 3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 156835242) has the molecular formula C19H23N2O8P and a molecular weight of 438.37 g/mol. Its IUPAC name is 3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
PubChem CID156835242
Molecular FormulaC19H23N2O8P
Molecular Weight438.37 g/mol
Exact Mass438.12
IUPAC Name3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCOCCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N2O8P/c1-15(19(22)27-14-6-13-26-2)20-30(25,28-17-7-4-3-5-8-17)29-18-11-9-16(10-12-18)21(23)24/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,20,25)/t15-,30?/m0/s1
InChIKeyVQBHZQWCGULPGK-ZGTMUKSFSA-N
XLogP3.72
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze 3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792
2-(dimethylamino)ethyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315294
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
cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835329
(3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315195
[(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate
CID 118966296
propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688293
propan-2-yl (2S)-2-[[(4-chlorophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688312

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 156835242) is 3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is COCCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is VQBHZQWCGULPGK-ZGTMUKSFSA-N. The full InChI is InChI=1S/C19H23N2O8P/c1-15(19(22)27-14-6-13-26-2)20-30(25,28-17-7-4-3-5-8-17)29-18-11-9-16(10-12-18)21(23)24/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,20,25)/t15-,30?/m0/s1.
What are the key properties of 3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 438.37 g/mol, XLogP of 3.72, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156835242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).