[1-(2-amino-2-carboxyethoxy)-3-hydroxy-1-oxopropan-2-yl]oxy-oxido-oxophosphanium;2-amino-3-hydroxypropanoic acid

C9H17N2O11P — CID 175558434

About [1-(2-amino-2-carboxyethoxy)-3-hydroxy-1-oxopropan-2-yl]oxy-oxido-oxophosphanium;2-amino-3-hydroxypropanoic acid

[1-(2-amino-2-carboxyethoxy)-3-hydroxy-1-oxopropan-2-yl]oxy-oxido-oxophosphanium;2-amino-3-hydroxypropanoic acid (PubChem CID 175558434) has the molecular formula C9H17N2O11P and a molecular weight of 360.21 g/mol. Its IUPAC name is [1-(2-amino-2-carboxyethoxy)-3-hydroxy-1-oxopropan-2-yl]oxy-oxido-oxophosphanium;2-amino-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: [1-(2-amino-2-carboxyethoxy)-3-hydroxy-1-oxopropan-2-yl]oxy-oxido-oxophosphanium;2-amino-3-hydroxypropanoic acid
• PubChem CID: 175558434
• Molecular Formula: C9H17N2O11P
• Molecular Weight: 360.21 g/mol
• Exact Mass: 360.06
• IUPAC Name: [1-(2-amino-2-carboxyethoxy)-3-hydroxy-1-oxopropan-2-yl]oxy-oxido-oxophosphanium;2-amino-3-hydroxypropanoic acid
• SMILES: NC(CO)C(=O)O.NC(COC(=O)C(CO)O[P+](=O)[O-])C(=O)O
• InChI: InChI=1S/C6H10NO8P.C3H7NO3/c7-3(5(9)10)2-14-6(11)4(1-8)15-16(12)13;4-2(1-5)3(6)7/h3-4,8H,1-2,7H2,(H,9,10);2,5H,1,4H2,(H,6,7)
• InChIKey: FVVRYADHNRUMPT-UHFFFAOYSA-N
• XLogP: -4.27
• TPSA: 242.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	360.21
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-2-carboxyethoxy)-3-hydroxy-1-oxopropan-2-yl]oxy-oxido-oxophosphanium;2-amino-3-hydroxypropanoic acid?

The IUPAC name of [1-(2-amino-2-carboxyethoxy)-3-hydroxy-1-oxopropan-2-yl]oxy-oxido-oxophosphanium;2-amino-3-hydroxypropanoic acid (CID 175558434) is [1-(2-amino-2-carboxyethoxy)-3-hydroxy-1-oxopropan-2-yl]oxy-oxido-oxophosphanium;2-amino-3-hydroxypropanoic acid.

What is the SMILES notation for [1-(2-amino-2-carboxyethoxy)-3-hydroxy-1-oxopropan-2-yl]oxy-oxido-oxophosphanium;2-amino-3-hydroxypropanoic acid?

The canonical SMILES for [1-(2-amino-2-carboxyethoxy)-3-hydroxy-1-oxopropan-2-yl]oxy-oxido-oxophosphanium;2-amino-3-hydroxypropanoic acid is NC(CO)C(=O)O.NC(COC(=O)C(CO)O[P+](=O)[O-])C(=O)O.

What is the InChIKey of [1-(2-amino-2-carboxyethoxy)-3-hydroxy-1-oxopropan-2-yl]oxy-oxido-oxophosphanium;2-amino-3-hydroxypropanoic acid?

The InChIKey is FVVRYADHNRUMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10NO8P.C3H7NO3/c7-3(5(9)10)2-14-6(11)4(1-8)15-16(12)13;4-2(1-5)3(6)7/h3-4,8H,1-2,7H2,(H,9,10);2,5H,1,4H2,(H,6,7).

What are the key properties of [1-(2-amino-2-carboxyethoxy)-3-hydroxy-1-oxopropan-2-yl]oxy-oxido-oxophosphanium;2-amino-3-hydroxypropanoic acid?

[1-(2-amino-2-carboxyethoxy)-3-hydroxy-1-oxopropan-2-yl]oxy-oxido-oxophosphanium;2-amino-3-hydroxypropanoic acid has a molecular weight of 360.21 g/mol, XLogP of -4.27, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-amino-2-carboxyethoxy)-3-hydroxy-1-oxopropan-2-yl]oxy-oxido-oxophosphanium;2-amino-3-hydroxypropanoic acid is sourced from PubChem (CID 175558434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).