3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid

C12H18NO5P — CID 67255747

IUPAC3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid
SMILESCc1cccc(CC(NCCP(=O)(O)O)C(=O)O)c1
InChIInChI=1S/C12H18NO5P/c1-9-3-2-4-10(7-9)8-11(12(14)15)13-5-6-19(16,17)18/h2-4,7,11,13H,5-6,8H2,1H3,(H,14,15)(H2,16,17,18)
InChIKeyJBRNDTKZRIZOBP-UHFFFAOYSA-N
MW287.25 g/mol
LogP0.76
Rot. Bonds7

About 3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid

3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid (PubChem CID 67255747) has the molecular formula C12H18NO5P and a molecular weight of 287.25 g/mol. Its IUPAC name is 3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid
PubChem CID67255747
Molecular FormulaC12H18NO5P
Molecular Weight287.25 g/mol
Exact Mass287.09
IUPAC Name3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid
SMILESCc1cccc(CC(NCCP(=O)(O)O)C(=O)O)c1
InChIInChI=1S/C12H18NO5P/c1-9-3-2-4-10(7-9)8-11(12(14)15)13-5-6-19(16,17)18/h2-4,7,11,13H,5-6,8H2,1H3,(H,14,15)(H2,16,17,18)
InChIKeyJBRNDTKZRIZOBP-UHFFFAOYSA-N
XLogP0.76
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

fermium;3-(3-methylphenyl)-2-(oxomethylamino)propanoic acid
CID 166481750
(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propanoic acid
CID 46884012
(2S)-3-[3-(3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815442
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252
2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid
CID 18403192
(2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid
CID 107834540
(2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid
CID 54537208
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-(dimethylamino)-3-(3-methylphenyl)propanoic acid
CID 59981449
2-(methylamino)-3-(3-phenylphenyl)propanoic acid
CID 59021845
N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide
CID 174264624
(2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid
CID 169024929

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid?
The IUPAC name of 3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid (CID 67255747) is 3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid.
What is the SMILES notation for 3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid?
The canonical SMILES for 3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid is Cc1cccc(CC(NCCP(=O)(O)O)C(=O)O)c1.
What is the InChIKey of 3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid?
The InChIKey is JBRNDTKZRIZOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO5P/c1-9-3-2-4-10(7-9)8-11(12(14)15)13-5-6-19(16,17)18/h2-4,7,11,13H,5-6,8H2,1H3,(H,14,15)(H2,16,17,18).
What are the key properties of 3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid?
3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid has a molecular weight of 287.25 g/mol, XLogP of 0.76, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid is sourced from PubChem (CID 67255747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).