3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid

C6H13NO10P2 — CID 90023765

IUPAC3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid
SMILESO=C(O)CC(NC(CC(=O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H13NO10P2/c8-5(9)1-3(18(12,13)14)7-4(2-6(10)11)19(15,16)17/h3-4,7H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKeyWZDKLGLVVNCTLM-UHFFFAOYSA-N
MW321.12 g/mol
LogP-1.47
Rot. Bonds8

About 3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid

3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid (PubChem CID 90023765) has the molecular formula C6H13NO10P2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid.

Molecular Properties

Compound Name3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid
PubChem CID90023765
Molecular FormulaC6H13NO10P2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC Name3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid
SMILESO=C(O)CC(NC(CC(=O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H13NO10P2/c8-5(9)1-3(18(12,13)14)7-4(2-6(10)11)19(15,16)17/h3-4,7H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKeyWZDKLGLVVNCTLM-UHFFFAOYSA-N
XLogP-1.47
TPSA201.69 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.12
LogP ≤ 5-1.47
H-Bond Donors ≤ 57
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 3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid?
The IUPAC name of 3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid (CID 90023765) is 3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid.
What is the SMILES notation for 3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid?
The canonical SMILES for 3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid is O=C(O)CC(NC(CC(=O)O)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid?
The InChIKey is WZDKLGLVVNCTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO10P2/c8-5(9)1-3(18(12,13)14)7-4(2-6(10)11)19(15,16)17/h3-4,7H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17).
What are the key properties of 3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid?
3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid has a molecular weight of 321.12 g/mol, XLogP of -1.47, 8 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid is sourced from PubChem (CID 90023765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).