(2S)-2-[[benzyl(hydroxy)phosphoryl]amino]pentanedioic acid

C12H16NO6P — CID 15410626

IUPAC(2S)-2-[[benzyl(hydroxy)phosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H16NO6P/c14-11(15)7-6-10(12(16)17)13-20(18,19)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H2,13,18,19)/t10-/m0/s1
InChIKeyZNWIUVIHLUVLTB-JTQLQIEISA-N
MW301.24 g/mol
LogP1.28
Rot. Bonds8

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

(2S)-2-[[benzyl(hydroxy)phosphoryl]amino]pentanedioic acid (PubChem CID 15410626) has the molecular formula C12H16NO6P and a molecular weight of 301.24 g/mol. Its IUPAC name is (2S)-2-[[benzyl(hydroxy)phosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[benzyl(hydroxy)phosphoryl]amino]pentanedioic acid
PubChem CID15410626
Molecular FormulaC12H16NO6P
Molecular Weight301.24 g/mol
Exact Mass301.07
IUPAC Name(2S)-2-[[benzyl(hydroxy)phosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H16NO6P/c14-11(15)7-6-10(12(16)17)13-20(18,19)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H2,13,18,19)/t10-/m0/s1
InChIKeyZNWIUVIHLUVLTB-JTQLQIEISA-N
XLogP1.28
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 51.28
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 (2S)-2-[[benzyl(hydroxy)phosphoryl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[benzyl(hydroxy)phosphoryl]amino]pentanedioic acid (CID 15410626) is (2S)-2-[[benzyl(hydroxy)phosphoryl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[benzyl(hydroxy)phosphoryl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[benzyl(hydroxy)phosphoryl]amino]pentanedioic acid is O=C(O)CC[C@H](NP(=O)(O)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[benzyl(hydroxy)phosphoryl]amino]pentanedioic acid?
The InChIKey is ZNWIUVIHLUVLTB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16NO6P/c14-11(15)7-6-10(12(16)17)13-20(18,19)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H2,13,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[benzyl(hydroxy)phosphoryl]amino]pentanedioic acid?
(2S)-2-[[benzyl(hydroxy)phosphoryl]amino]pentanedioic acid has a molecular weight of 301.24 g/mol, XLogP of 1.28, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[benzyl(hydroxy)phosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 15410626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).