1-aminopropylphosphonic acid;2-[[2-(phosphonoamino)acetyl]amino]propanoic acid

C8H21N3O9P2 — CID 20976354

IUPAC1-aminopropylphosphonic acid;2-[[2-(phosphonoamino)acetyl]amino]propanoic acid
SMILESCC(NC(=O)CNP(=O)(O)O)C(=O)O.CCC(N)P(=O)(O)O
InChIInChI=1S/C5H11N2O6P.C3H10NO3P/c1-3(5(9)10)7-4(8)2-6-14(11,12)13;1-2-3(4)8(5,6)7/h3H,2H2,1H3,(H,7,8)(H,9,10)(H3,6,11,12,13);3H,2,4H2,1H3,(H2,5,6,7)
InChIKeySQPSSXGVFGRGQK-UHFFFAOYSA-N
MW365.22 g/mol
LogP-1.88
Rot. Bonds7

About 1-aminopropylphosphonic acid;2-[[2-(phosphonoamino)acetyl]amino]propanoic acid

1-aminopropylphosphonic acid;2-[[2-(phosphonoamino)acetyl]amino]propanoic acid (PubChem CID 20976354) has the molecular formula C8H21N3O9P2 and a molecular weight of 365.22 g/mol. Its IUPAC name is 1-aminopropylphosphonic acid;2-[[2-(phosphonoamino)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name1-aminopropylphosphonic acid;2-[[2-(phosphonoamino)acetyl]amino]propanoic acid
PubChem CID20976354
Molecular FormulaC8H21N3O9P2
Molecular Weight365.22 g/mol
Exact Mass365.08
IUPAC Name1-aminopropylphosphonic acid;2-[[2-(phosphonoamino)acetyl]amino]propanoic acid
SMILESCC(NC(=O)CNP(=O)(O)O)C(=O)O.CCC(N)P(=O)(O)O
InChIInChI=1S/C5H11N2O6P.C3H10NO3P/c1-3(5(9)10)7-4(8)2-6-14(11,12)13;1-2-3(4)8(5,6)7/h3H,2H2,1H3,(H,7,8)(H,9,10)(H3,6,11,12,13);3H,2,4H2,1H3,(H2,5,6,7)
InChIKeySQPSSXGVFGRGQK-UHFFFAOYSA-N
XLogP-1.88
TPSA219.51 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.22
LogP ≤ 5-1.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-aminopropylphosphonic acid;2-[[2-(phosphonoamino)acetyl]amino]propanoic acid?
The IUPAC name of 1-aminopropylphosphonic acid;2-[[2-(phosphonoamino)acetyl]amino]propanoic acid (CID 20976354) is 1-aminopropylphosphonic acid;2-[[2-(phosphonoamino)acetyl]amino]propanoic acid.
What is the SMILES notation for 1-aminopropylphosphonic acid;2-[[2-(phosphonoamino)acetyl]amino]propanoic acid?
The canonical SMILES for 1-aminopropylphosphonic acid;2-[[2-(phosphonoamino)acetyl]amino]propanoic acid is CC(NC(=O)CNP(=O)(O)O)C(=O)O.CCC(N)P(=O)(O)O.
What is the InChIKey of 1-aminopropylphosphonic acid;2-[[2-(phosphonoamino)acetyl]amino]propanoic acid?
The InChIKey is SQPSSXGVFGRGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N2O6P.C3H10NO3P/c1-3(5(9)10)7-4(8)2-6-14(11,12)13;1-2-3(4)8(5,6)7/h3H,2H2,1H3,(H,7,8)(H,9,10)(H3,6,11,12,13);3H,2,4H2,1H3,(H2,5,6,7).
What are the key properties of 1-aminopropylphosphonic acid;2-[[2-(phosphonoamino)acetyl]amino]propanoic acid?
1-aminopropylphosphonic acid;2-[[2-(phosphonoamino)acetyl]amino]propanoic acid has a molecular weight of 365.22 g/mol, XLogP of -1.88, 7 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropylphosphonic acid;2-[[2-(phosphonoamino)acetyl]amino]propanoic acid is sourced from PubChem (CID 20976354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).