2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid

C15H15N2O7P — CID 121344289

IUPAC2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
SMILESCC(N[P@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C15H15N2O7P/c1-11(15(18)19)16-25(22,23-13-5-3-2-4-6-13)24-14-9-7-12(8-10-14)17(20)21/h2-11H,1H3,(H,16,22)(H,18,19)/t11?,25-/m0/s1
InChIKeyBQBSLSLGCYRCSB-FLRPOARNSA-N
MW366.27 g/mol
LogP3.22
Rot. Bonds8

About 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid

2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 121344289) has the molecular formula C15H15N2O7P and a molecular weight of 366.27 g/mol. Its IUPAC name is 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
PubChem CID121344289
Molecular FormulaC15H15N2O7P
Molecular Weight366.27 g/mol
Exact Mass366.06
IUPAC Name2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
SMILESCC(N[P@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C15H15N2O7P/c1-11(15(18)19)16-25(22,23-13-5-3-2-4-6-13)24-14-9-7-12(8-10-14)17(20)21/h2-11H,1H3,(H,16,22)(H,18,19)/t11?,25-/m0/s1
InChIKeyBQBSLSLGCYRCSB-FLRPOARNSA-N
XLogP3.22
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
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
cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835329
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
[(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
(2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid
CID 166063088

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid?
The IUPAC name of 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid (CID 121344289) is 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid.
What is the SMILES notation for 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid?
The canonical SMILES for 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid is CC(N[P@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid?
The InChIKey is BQBSLSLGCYRCSB-FLRPOARNSA-N. The full InChI is InChI=1S/C15H15N2O7P/c1-11(15(18)19)16-25(22,23-13-5-3-2-4-6-13)24-14-9-7-12(8-10-14)17(20)21/h2-11H,1H3,(H,16,22)(H,18,19)/t11?,25-/m0/s1.
What are the key properties of 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid?
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 366.27 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 121344289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).