2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid

C19H24NO4P — CID 10126160

IUPAC2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid
SMILESNc1cccc(C(CP(=O)(O)CCCCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C19H24NO4P/c20-17-11-6-10-16(13-17)18(19(21)22)14-25(23,24)12-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-11,13,18H,4-5,9,12,14,20H2,(H,21,22)(H,23,24)
InChIKeyOOKMLWKUWREKMQ-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.73
Rot. Bonds9

About 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid

2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid (PubChem CID 10126160) has the molecular formula C19H24NO4P and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid
PubChem CID10126160
Molecular FormulaC19H24NO4P
Molecular Weight361.38 g/mol
Exact Mass361.14
IUPAC Name2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid
SMILESNc1cccc(C(CP(=O)(O)CCCCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C19H24NO4P/c20-17-11-6-10-16(13-17)18(19(21)22)14-25(23,24)12-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-11,13,18H,4-5,9,12,14,20H2,(H,21,22)(H,23,24)
InChIKeyOOKMLWKUWREKMQ-UHFFFAOYSA-N
XLogP3.73
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid?
The IUPAC name of 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid (CID 10126160) is 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid.
What is the SMILES notation for 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid?
The canonical SMILES for 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid is Nc1cccc(C(CP(=O)(O)CCCCc2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid?
The InChIKey is OOKMLWKUWREKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24NO4P/c20-17-11-6-10-16(13-17)18(19(21)22)14-25(23,24)12-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-11,13,18H,4-5,9,12,14,20H2,(H,21,22)(H,23,24).
What are the key properties of 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid?
2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid has a molecular weight of 361.38 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid is sourced from PubChem (CID 10126160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).