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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Related Compounds

2-phosphonooxyacetate
CID 20849060
barium(2+);bis(2-oxo-3-phosphonooxypropanoate)
CID 131698865
[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate
CID 5459897
2-amino-3-hydroxy-4-phosphonooxybutanoate
CID 1006
[(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate
CID 56927755
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
[(3R,4S)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844446
[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844445
(5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid
CID 101088701
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
[(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate
CID 91551550
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543

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).