2-amino-4-[methyl-(4-nitrophenyl)phosphoryl]butanoic acid

C11H15N2O5P — CID 141175443

IUPAC2-amino-4-[methyl-(4-nitrophenyl)phosphoryl]butanoic acid
SMILESCP(=O)(CCC(N)C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N2O5P/c1-19(18,7-6-10(12)11(14)15)9-4-2-8(3-5-9)13(16)17/h2-5,10H,6-7,12H2,1H3,(H,14,15)
InChIKeyUSQPMAFPHWGKFN-UHFFFAOYSA-N
MW286.22 g/mol
LogP1.01
Rot. Bonds6

About 2-amino-4-[methyl-(4-nitrophenyl)phosphoryl]butanoic acid

2-amino-4-[methyl-(4-nitrophenyl)phosphoryl]butanoic acid (PubChem CID 141175443) has the molecular formula C11H15N2O5P and a molecular weight of 286.22 g/mol. Its IUPAC name is 2-amino-4-[methyl-(4-nitrophenyl)phosphoryl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[methyl-(4-nitrophenyl)phosphoryl]butanoic acid
PubChem CID141175443
Molecular FormulaC11H15N2O5P
Molecular Weight286.22 g/mol
Exact Mass286.07
IUPAC Name2-amino-4-[methyl-(4-nitrophenyl)phosphoryl]butanoic acid
SMILESCP(=O)(CCC(N)C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N2O5P/c1-19(18,7-6-10(12)11(14)15)9-4-2-8(3-5-9)13(16)17/h2-5,10H,6-7,12H2,1H3,(H,14,15)
InChIKeyUSQPMAFPHWGKFN-UHFFFAOYSA-N
XLogP1.01
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717
2-amino-12-(4-nitrophenoxy)dodecanoic acid
CID 145451105
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
CID 63039221
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 4794
2-amino-5-(2-amino-5-nitrophenyl)-5-oxopentanoic acid
CID 66694556
(2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
CID 86640149
(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
CID 11659028
sodium;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;hydride
CID 173033369
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[methyl-(4-nitrophenyl)phosphoryl]butanoic acid?
The IUPAC name of 2-amino-4-[methyl-(4-nitrophenyl)phosphoryl]butanoic acid (CID 141175443) is 2-amino-4-[methyl-(4-nitrophenyl)phosphoryl]butanoic acid.
What is the SMILES notation for 2-amino-4-[methyl-(4-nitrophenyl)phosphoryl]butanoic acid?
The canonical SMILES for 2-amino-4-[methyl-(4-nitrophenyl)phosphoryl]butanoic acid is CP(=O)(CCC(N)C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-4-[methyl-(4-nitrophenyl)phosphoryl]butanoic acid?
The InChIKey is USQPMAFPHWGKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O5P/c1-19(18,7-6-10(12)11(14)15)9-4-2-8(3-5-9)13(16)17/h2-5,10H,6-7,12H2,1H3,(H,14,15).
What are the key properties of 2-amino-4-[methyl-(4-nitrophenyl)phosphoryl]butanoic acid?
2-amino-4-[methyl-(4-nitrophenyl)phosphoryl]butanoic acid has a molecular weight of 286.22 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[methyl-(4-nitrophenyl)phosphoryl]butanoic acid is sourced from PubChem (CID 141175443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).