2-[bis(phosphonomethyl)amino]propanoic acid

C5H13NO8P2 — CID 14294516

IUPAC2-[bis(phosphonomethyl)amino]propanoic acid
SMILESCC(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C5H13NO8P2/c1-4(5(7)8)6(2-15(9,10)11)3-16(12,13)14/h4H,2-3H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)
InChIKeyKNTYBQKOABGEHD-UHFFFAOYSA-N
MW277.11 g/mol
LogP-0.97
Rot. Bonds6

About 2-[bis(phosphonomethyl)amino]propanoic acid

2-[bis(phosphonomethyl)amino]propanoic acid (PubChem CID 14294516) has the molecular formula C5H13NO8P2 and a molecular weight of 277.11 g/mol. Its IUPAC name is 2-[bis(phosphonomethyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[bis(phosphonomethyl)amino]propanoic acid
PubChem CID14294516
Molecular FormulaC5H13NO8P2
Molecular Weight277.11 g/mol
Exact Mass277.01
IUPAC Name2-[bis(phosphonomethyl)amino]propanoic acid
SMILESCC(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C5H13NO8P2/c1-4(5(7)8)6(2-15(9,10)11)3-16(12,13)14/h4H,2-3H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)
InChIKeyKNTYBQKOABGEHD-UHFFFAOYSA-N
XLogP-0.97
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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-[bis(phosphonomethyl)amino]propanoic acid?
The IUPAC name of 2-[bis(phosphonomethyl)amino]propanoic acid (CID 14294516) is 2-[bis(phosphonomethyl)amino]propanoic acid.
What is the SMILES notation for 2-[bis(phosphonomethyl)amino]propanoic acid?
The canonical SMILES for 2-[bis(phosphonomethyl)amino]propanoic acid is CC(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of 2-[bis(phosphonomethyl)amino]propanoic acid?
The InChIKey is KNTYBQKOABGEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO8P2/c1-4(5(7)8)6(2-15(9,10)11)3-16(12,13)14/h4H,2-3H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14).
What are the key properties of 2-[bis(phosphonomethyl)amino]propanoic acid?
2-[bis(phosphonomethyl)amino]propanoic acid has a molecular weight of 277.11 g/mol, XLogP of -0.97, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(phosphonomethyl)amino]propanoic acid is sourced from PubChem (CID 14294516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).