2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid

C19H23N2O7P — CID 121304000

IUPAC2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid
SMILESCC(C)CC(C)(NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C19H23N2O7P/c1-14(2)13-19(3,18(22)23)20-29(26,27-16-7-5-4-6-8-16)28-17-11-9-15(10-12-17)21(24)25/h4-12,14H,13H2,1-3H3,(H,20,26)(H,22,23)
InChIKeyYRMBYRCLEBFHKP-UHFFFAOYSA-N
MW422.37 g/mol
LogP4.64
Rot. Bonds10

About 2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid

2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid (PubChem CID 121304000) has the molecular formula C19H23N2O7P and a molecular weight of 422.37 g/mol. Its IUPAC name is 2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid.

Molecular Properties

Compound Name2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid
PubChem CID121304000
Molecular FormulaC19H23N2O7P
Molecular Weight422.37 g/mol
Exact Mass422.12
IUPAC Name2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid
SMILESCC(C)CC(C)(NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C19H23N2O7P/c1-14(2)13-19(3,18(22)23)20-29(26,27-16-7-5-4-6-8-16)28-17-11-9-15(10-12-17)21(24)25/h4-12,14H,13H2,1-3H3,(H,20,26)(H,22,23)
InChIKeyYRMBYRCLEBFHKP-UHFFFAOYSA-N
XLogP4.64
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 54.64
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

3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792
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
[(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate
CID 118966296
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
2-(dimethylamino)ethyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315294
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
(4-nitrophenyl) phenyl propan-2-yl phosphate
CID 11393558
2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid
CID 79789555
propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate
CID 123227091

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid?
The IUPAC name of 2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid (CID 121304000) is 2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid.
What is the SMILES notation for 2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid?
The canonical SMILES for 2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid is CC(C)CC(C)(NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid?
The InChIKey is YRMBYRCLEBFHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N2O7P/c1-14(2)13-19(3,18(22)23)20-29(26,27-16-7-5-4-6-8-16)28-17-11-9-15(10-12-17)21(24)25/h4-12,14H,13H2,1-3H3,(H,20,26)(H,22,23).
What are the key properties of 2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid?
2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid has a molecular weight of 422.37 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid is sourced from PubChem (CID 121304000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).