2-amino-3-oxo-4-phosphonooxybutanoate

C4H7NO7P- — CID 21145166

IUPAC2-amino-3-oxo-4-phosphonooxybutanoate
SMILESNC(C(=O)[O-])C(=O)COP(=O)(O)O
InChIInChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-1
InChIKeyLMKSRFWSQAKTOE-UHFFFAOYSA-M
MW212.07 g/mol
LogP-3.26
Rot. Bonds5

About 2-amino-3-oxo-4-phosphonooxybutanoate

2-amino-3-oxo-4-phosphonooxybutanoate (PubChem CID 21145166) has the molecular formula C4H7NO7P- and a molecular weight of 212.07 g/mol. Its IUPAC name is 2-amino-3-oxo-4-phosphonooxybutanoate.

Molecular Properties

Compound Name2-amino-3-oxo-4-phosphonooxybutanoate
PubChem CID21145166
Molecular FormulaC4H7NO7P-
Molecular Weight212.07 g/mol
Exact Mass212.00
IUPAC Name2-amino-3-oxo-4-phosphonooxybutanoate
SMILESNC(C(=O)[O-])C(=O)COP(=O)(O)O
InChIInChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-1
InChIKeyLMKSRFWSQAKTOE-UHFFFAOYSA-M
XLogP-3.26
TPSA149.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.07
LogP ≤ 5-3.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-oxo-4-phosphonooxybutanoate?
The IUPAC name of 2-amino-3-oxo-4-phosphonooxybutanoate (CID 21145166) is 2-amino-3-oxo-4-phosphonooxybutanoate.
What is the SMILES notation for 2-amino-3-oxo-4-phosphonooxybutanoate?
The canonical SMILES for 2-amino-3-oxo-4-phosphonooxybutanoate is NC(C(=O)[O-])C(=O)COP(=O)(O)O.
What is the InChIKey of 2-amino-3-oxo-4-phosphonooxybutanoate?
The InChIKey is LMKSRFWSQAKTOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-1.
What are the key properties of 2-amino-3-oxo-4-phosphonooxybutanoate?
2-amino-3-oxo-4-phosphonooxybutanoate has a molecular weight of 212.07 g/mol, XLogP of -3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-oxo-4-phosphonooxybutanoate is sourced from PubChem (CID 21145166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).