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

C13H18NO6P — CID 11723197

IUPAC2-[[hydroxy(2-phenylethyl)phosphoryl]amino]pentanedioic acid
SMILESO=C(O)CCC(NP(=O)(O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18NO6P/c15-12(16)7-6-11(13(17)18)14-21(19,20)9-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)(H,17,18)(H2,14,19,20)
InChIKeyWSHKRHNRJNQHLM-UHFFFAOYSA-N
MW315.26 g/mol
LogP1.32
Rot. Bonds9

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

2-[[hydroxy(2-phenylethyl)phosphoryl]amino]pentanedioic acid (PubChem CID 11723197) has the molecular formula C13H18NO6P and a molecular weight of 315.26 g/mol. Its IUPAC name is 2-[[hydroxy(2-phenylethyl)phosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[hydroxy(2-phenylethyl)phosphoryl]amino]pentanedioic acid
PubChem CID11723197
Molecular FormulaC13H18NO6P
Molecular Weight315.26 g/mol
Exact Mass315.09
IUPAC Name2-[[hydroxy(2-phenylethyl)phosphoryl]amino]pentanedioic acid
SMILESO=C(O)CCC(NP(=O)(O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18NO6P/c15-12(16)7-6-11(13(17)18)14-21(19,20)9-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)(H,17,18)(H2,14,19,20)
InChIKeyWSHKRHNRJNQHLM-UHFFFAOYSA-N
XLogP1.32
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 51.32
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-[[hydroxy(2-phenylethyl)phosphoryl]amino]pentanedioic acid?
The IUPAC name of 2-[[hydroxy(2-phenylethyl)phosphoryl]amino]pentanedioic acid (CID 11723197) is 2-[[hydroxy(2-phenylethyl)phosphoryl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[hydroxy(2-phenylethyl)phosphoryl]amino]pentanedioic acid?
The canonical SMILES for 2-[[hydroxy(2-phenylethyl)phosphoryl]amino]pentanedioic acid is O=C(O)CCC(NP(=O)(O)CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[hydroxy(2-phenylethyl)phosphoryl]amino]pentanedioic acid?
The InChIKey is WSHKRHNRJNQHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO6P/c15-12(16)7-6-11(13(17)18)14-21(19,20)9-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)(H,17,18)(H2,14,19,20).
What are the key properties of 2-[[hydroxy(2-phenylethyl)phosphoryl]amino]pentanedioic acid?
2-[[hydroxy(2-phenylethyl)phosphoryl]amino]pentanedioic acid has a molecular weight of 315.26 g/mol, XLogP of 1.32, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy(2-phenylethyl)phosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 11723197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).