2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid

C13H18NO6P — CID 18403083

IUPAC2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid
SMILESCC(c1ccccc1)P(=O)(O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H18NO6P/c1-9(10-5-3-2-4-6-10)21(19,20)14-11(13(17)18)7-8-12(15)16/h2-6,9,11H,7-8H2,1H3,(H,15,16)(H,17,18)(H2,14,19,20)
InChIKeyIVGJYJMGICOCIN-UHFFFAOYSA-N
MW315.26 g/mol
LogP1.84
Rot. Bonds8

About 2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid

2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid (PubChem CID 18403083) has the molecular formula C13H18NO6P and a molecular weight of 315.26 g/mol. Its IUPAC name is 2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid
PubChem CID18403083
Molecular FormulaC13H18NO6P
Molecular Weight315.26 g/mol
Exact Mass315.09
IUPAC Name2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid
SMILESCC(c1ccccc1)P(=O)(O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H18NO6P/c1-9(10-5-3-2-4-6-10)21(19,20)14-11(13(17)18)7-8-12(15)16/h2-6,9,11H,7-8H2,1H3,(H,15,16)(H,17,18)(H2,14,19,20)
InChIKeyIVGJYJMGICOCIN-UHFFFAOYSA-N
XLogP1.84
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid?
The IUPAC name of 2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid (CID 18403083) is 2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid?
The canonical SMILES for 2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid is CC(c1ccccc1)P(=O)(O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid?
The InChIKey is IVGJYJMGICOCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO6P/c1-9(10-5-3-2-4-6-10)21(19,20)14-11(13(17)18)7-8-12(15)16/h2-6,9,11H,7-8H2,1H3,(H,15,16)(H,17,18)(H2,14,19,20).
What are the key properties of 2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid?
2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid has a molecular weight of 315.26 g/mol, XLogP of 1.84, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 18403083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).