2-[4-[[3-aminopropyl(hydroxy)phosphoryl]-hydroxymethyl]anilino]acetic acid;carbon dioxide

C13H19N2O7P — CID 158454387

IUPAC2-[4-[[3-aminopropyl(hydroxy)phosphoryl]-hydroxymethyl]anilino]acetic acid;carbon dioxide
SMILESNCCCP(=O)(O)C(O)c1ccc(NCC(=O)O)cc1.O=C=O
InChIInChI=1S/C12H19N2O5P.CO2/c13-6-1-7-20(18,19)12(17)9-2-4-10(5-3-9)14-8-11(15)16;2-1-3/h2-5,12,14,17H,1,6-8,13H2,(H,15,16)(H,18,19);
InChIKeyHEJUFCIZABFULJ-UHFFFAOYSA-N
MW346.28 g/mol
LogP0.21
Rot. Bonds8

About 2-[4-[[3-aminopropyl(hydroxy)phosphoryl]-hydroxymethyl]anilino]acetic acid;carbon dioxide

2-[4-[[3-aminopropyl(hydroxy)phosphoryl]-hydroxymethyl]anilino]acetic acid;carbon dioxide (PubChem CID 158454387) has the molecular formula C13H19N2O7P and a molecular weight of 346.28 g/mol. Its IUPAC name is 2-[4-[[3-aminopropyl(hydroxy)phosphoryl]-hydroxymethyl]anilino]acetic acid;carbon dioxide.

Molecular Properties

Compound Name2-[4-[[3-aminopropyl(hydroxy)phosphoryl]-hydroxymethyl]anilino]acetic acid;carbon dioxide
PubChem CID158454387
Molecular FormulaC13H19N2O7P
Molecular Weight346.28 g/mol
Exact Mass346.09
IUPAC Name2-[4-[[3-aminopropyl(hydroxy)phosphoryl]-hydroxymethyl]anilino]acetic acid;carbon dioxide
SMILESNCCCP(=O)(O)C(O)c1ccc(NCC(=O)O)cc1.O=C=O
InChIInChI=1S/C12H19N2O5P.CO2/c13-6-1-7-20(18,19)12(17)9-2-4-10(5-3-9)14-8-11(15)16;2-1-3/h2-5,12,14,17H,1,6-8,13H2,(H,15,16)(H,18,19);
InChIKeyHEJUFCIZABFULJ-UHFFFAOYSA-N
XLogP0.21
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[4-[[3-aminopropyl(hydroxy)phosphoryl]-hydroxymethyl]anilino]acetic acid;carbon dioxide?
The IUPAC name of 2-[4-[[3-aminopropyl(hydroxy)phosphoryl]-hydroxymethyl]anilino]acetic acid;carbon dioxide (CID 158454387) is 2-[4-[[3-aminopropyl(hydroxy)phosphoryl]-hydroxymethyl]anilino]acetic acid;carbon dioxide.
What is the SMILES notation for 2-[4-[[3-aminopropyl(hydroxy)phosphoryl]-hydroxymethyl]anilino]acetic acid;carbon dioxide?
The canonical SMILES for 2-[4-[[3-aminopropyl(hydroxy)phosphoryl]-hydroxymethyl]anilino]acetic acid;carbon dioxide is NCCCP(=O)(O)C(O)c1ccc(NCC(=O)O)cc1.O=C=O.
What is the InChIKey of 2-[4-[[3-aminopropyl(hydroxy)phosphoryl]-hydroxymethyl]anilino]acetic acid;carbon dioxide?
The InChIKey is HEJUFCIZABFULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N2O5P.CO2/c13-6-1-7-20(18,19)12(17)9-2-4-10(5-3-9)14-8-11(15)16;2-1-3/h2-5,12,14,17H,1,6-8,13H2,(H,15,16)(H,18,19);.
What are the key properties of 2-[4-[[3-aminopropyl(hydroxy)phosphoryl]-hydroxymethyl]anilino]acetic acid;carbon dioxide?
2-[4-[[3-aminopropyl(hydroxy)phosphoryl]-hydroxymethyl]anilino]acetic acid;carbon dioxide has a molecular weight of 346.28 g/mol, XLogP of 0.21, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-aminopropyl(hydroxy)phosphoryl]-hydroxymethyl]anilino]acetic acid;carbon dioxide is sourced from PubChem (CID 158454387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).