7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid

C8H18N3O5P — CID 23728533

IUPAC7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid
SMILES[H]/N=C(\N)CCCCC(NCP(=O)(O)O)C(=O)O
InChIInChI=1S/C8H18N3O5P/c9-7(10)4-2-1-3-6(8(12)13)11-5-17(14,15)16/h6,11H,1-5H2,(H3,9,10)(H,12,13)(H2,14,15,16)
InChIKeyPFOUVAREWDEYMD-UHFFFAOYSA-N
MW267.22 g/mol
LogP-0.34
Rot. Bonds9

About 7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid

7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid (PubChem CID 23728533) has the molecular formula C8H18N3O5P and a molecular weight of 267.22 g/mol. Its IUPAC name is 7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid.

Molecular Properties

Compound Name7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid
PubChem CID23728533
Molecular FormulaC8H18N3O5P
Molecular Weight267.22 g/mol
Exact Mass267.10
IUPAC Name7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid
SMILES[H]/N=C(\N)CCCCC(NCP(=O)(O)O)C(=O)O
InChIInChI=1S/C8H18N3O5P/c9-7(10)4-2-1-3-6(8(12)13)11-5-17(14,15)16/h6,11H,1-5H2,(H3,9,10)(H,12,13)(H2,14,15,16)
InChIKeyPFOUVAREWDEYMD-UHFFFAOYSA-N
XLogP-0.34
TPSA156.73 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.22
LogP ≤ 5-0.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid?
The IUPAC name of 7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid (CID 23728533) is 7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid.
What is the SMILES notation for 7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid?
The canonical SMILES for 7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid is [H]/N=C(\N)CCCCC(NCP(=O)(O)O)C(=O)O.
What is the InChIKey of 7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid?
The InChIKey is PFOUVAREWDEYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N3O5P/c9-7(10)4-2-1-3-6(8(12)13)11-5-17(14,15)16/h6,11H,1-5H2,(H3,9,10)(H,12,13)(H2,14,15,16).
What are the key properties of 7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid?
7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid has a molecular weight of 267.22 g/mol, XLogP of -0.34, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid is sourced from PubChem (CID 23728533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).