N-(phosphon-acetyl)-l-aspartic acid

C6H8NO7P — CID 87139683

IUPAC—
SMILESO=C(O)C[C@H](NC(=O)CP(=O)=O)C(=O)O
InChIInChI=1S/C6H8NO7P/c8-4(2-15(13)14)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t3-/m0/s1
InChIKeyPDYTWLRMABLHFR-VKHMYHEASA-N
MW237.10 g/mol
LogP-0.80
Rot. Bonds6

About N-(phosphon-acetyl)-l-aspartic acid

N-(phosphon-acetyl)-l-aspartic acid (PubChem CID 87139683) has the molecular formula C6H8NO7P and a molecular weight of 237.10 g/mol.

Molecular Properties

Compound NameN-(phosphon-acetyl)-l-aspartic acid
PubChem CID87139683
Molecular FormulaC6H8NO7P
Molecular Weight237.10 g/mol
Exact Mass237.00
IUPAC Name—
SMILESO=C(O)C[C@H](NC(=O)CP(=O)=O)C(=O)O
InChIInChI=1S/C6H8NO7P/c8-4(2-15(13)14)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t3-/m0/s1
InChIKeyPDYTWLRMABLHFR-VKHMYHEASA-N
XLogP-0.80
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
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 N-(phosphon-acetyl)-l-aspartic acid?
The IUPAC name of N-(phosphon-acetyl)-l-aspartic acid (CID 87139683) is not available.
What is the SMILES notation for N-(phosphon-acetyl)-l-aspartic acid?
The canonical SMILES for N-(phosphon-acetyl)-l-aspartic acid is O=C(O)C[C@H](NC(=O)CP(=O)=O)C(=O)O.
What is the InChIKey of N-(phosphon-acetyl)-l-aspartic acid?
The InChIKey is PDYTWLRMABLHFR-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8NO7P/c8-4(2-15(13)14)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t3-/m0/s1.
What are the key properties of N-(phosphon-acetyl)-l-aspartic acid?
N-(phosphon-acetyl)-l-aspartic acid has a molecular weight of 237.10 g/mol, XLogP of -0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(phosphon-acetyl)-l-aspartic acid is sourced from PubChem (CID 87139683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).