3-(4-aminophenyl)-2-phosphonopropanoic acid

C9H12NO5P — CID 66787691

IUPAC3-(4-aminophenyl)-2-phosphonopropanoic acid
SMILESNc1ccc(CC(C(=O)O)P(=O)(O)O)cc1
InChIInChI=1S/C9H12NO5P/c10-7-3-1-6(2-4-7)5-8(9(11)12)16(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)
InChIKeyXWKAQXRAJAPPOU-UHFFFAOYSA-N
MW245.17 g/mol
LogP0.44
Rot. Bonds4

About 3-(4-aminophenyl)-2-phosphonopropanoic acid

3-(4-aminophenyl)-2-phosphonopropanoic acid (PubChem CID 66787691) has the molecular formula C9H12NO5P and a molecular weight of 245.17 g/mol. Its IUPAC name is 3-(4-aminophenyl)-2-phosphonopropanoic acid.

Molecular Properties

Compound Name3-(4-aminophenyl)-2-phosphonopropanoic acid
PubChem CID66787691
Molecular FormulaC9H12NO5P
Molecular Weight245.17 g/mol
Exact Mass245.05
IUPAC Name3-(4-aminophenyl)-2-phosphonopropanoic acid
SMILESNc1ccc(CC(C(=O)O)P(=O)(O)O)cc1
InChIInChI=1S/C9H12NO5P/c10-7-3-1-6(2-4-7)5-8(9(11)12)16(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)
InChIKeyXWKAQXRAJAPPOU-UHFFFAOYSA-N
XLogP0.44
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluorophenyl)-2-phosphonopropanoic acid
CID 152753781
3-(4-aminophenyl)-2-(chloroamino)propanoic acid
CID 174772301
[2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid
CID 87763045
(2S)-3-(4-aminophenyl)-2-methoxypropanoic acid
CID 67008033
2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride
CID 14102034
(2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid
CID 101096642
3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
CID 14581799
(2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid
CID 118910160
(2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid
CID 54162396
2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid
CID 23728656
3-(2-fluorophenyl)-2-phosphonopropanoic acid
CID 152752662
(2S)-2-(4-aminophenyl)-3-pyridin-4-ylpropanoic acid
CID 39346452

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-2-phosphonopropanoic acid?
The IUPAC name of 3-(4-aminophenyl)-2-phosphonopropanoic acid (CID 66787691) is 3-(4-aminophenyl)-2-phosphonopropanoic acid.
What is the SMILES notation for 3-(4-aminophenyl)-2-phosphonopropanoic acid?
The canonical SMILES for 3-(4-aminophenyl)-2-phosphonopropanoic acid is Nc1ccc(CC(C(=O)O)P(=O)(O)O)cc1.
What is the InChIKey of 3-(4-aminophenyl)-2-phosphonopropanoic acid?
The InChIKey is XWKAQXRAJAPPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO5P/c10-7-3-1-6(2-4-7)5-8(9(11)12)16(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15).
What are the key properties of 3-(4-aminophenyl)-2-phosphonopropanoic acid?
3-(4-aminophenyl)-2-phosphonopropanoic acid has a molecular weight of 245.17 g/mol, XLogP of 0.44, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-2-phosphonopropanoic acid is sourced from PubChem (CID 66787691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).