2-amino-2-(4-phosphonophenyl)propanoic acid

C9H12NO5P — CID 3972752

IUPAC2-amino-2-(4-phosphonophenyl)propanoic acid
SMILESCC(N)(C(=O)O)c1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C9H12NO5P/c1-9(10,8(11)12)6-2-4-7(5-3-6)16(13,14)15/h2-5H,10H2,1H3,(H,11,12)(H2,13,14,15)
InChIKeyPAONCRJPUQXPRW-UHFFFAOYSA-N
MW245.17 g/mol
LogP-0.25
Rot. Bonds3

About 2-amino-2-(4-phosphonophenyl)propanoic acid

2-amino-2-(4-phosphonophenyl)propanoic acid (PubChem CID 3972752) has the molecular formula C9H12NO5P and a molecular weight of 245.17 g/mol. Its IUPAC name is 2-amino-2-(4-phosphonophenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-2-(4-phosphonophenyl)propanoic acid
PubChem CID3972752
Molecular FormulaC9H12NO5P
Molecular Weight245.17 g/mol
Exact Mass245.05
IUPAC Name2-amino-2-(4-phosphonophenyl)propanoic acid
SMILESCC(N)(C(=O)O)c1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C9H12NO5P/c1-9(10,8(11)12)6-2-4-7(5-3-6)16(13,14)15/h2-5H,10H2,1H3,(H,11,12)(H2,13,14,15)
InChIKeyPAONCRJPUQXPRW-UHFFFAOYSA-N
XLogP-0.25
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-phosphonophenyl)propanoic acid?
The IUPAC name of 2-amino-2-(4-phosphonophenyl)propanoic acid (CID 3972752) is 2-amino-2-(4-phosphonophenyl)propanoic acid.
What is the SMILES notation for 2-amino-2-(4-phosphonophenyl)propanoic acid?
The canonical SMILES for 2-amino-2-(4-phosphonophenyl)propanoic acid is CC(N)(C(=O)O)c1ccc(P(=O)(O)O)cc1.
What is the InChIKey of 2-amino-2-(4-phosphonophenyl)propanoic acid?
The InChIKey is PAONCRJPUQXPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO5P/c1-9(10,8(11)12)6-2-4-7(5-3-6)16(13,14)15/h2-5H,10H2,1H3,(H,11,12)(H2,13,14,15).
What are the key properties of 2-amino-2-(4-phosphonophenyl)propanoic acid?
2-amino-2-(4-phosphonophenyl)propanoic acid has a molecular weight of 245.17 g/mol, XLogP of -0.25, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-phosphonophenyl)propanoic acid is sourced from PubChem (CID 3972752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).