methyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid

C9H20NO6P — CID 19089071

IUPACmethyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid
SMILESCC(C)CP(=O)(O)O.COC(=O)CCC(N)=O
InChIInChI=1S/C5H9NO3.C4H11O3P/c1-9-5(8)3-2-4(6)7;1-4(2)3-8(5,6)7/h2-3H2,1H3,(H2,6,7);4H,3H2,1-2H3,(H2,5,6,7)
InChIKeyGKKKFAFQHKWGIY-UHFFFAOYSA-N
MW269.23 g/mol
LogP0.25
Rot. Bonds5

About methyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid

methyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid (PubChem CID 19089071) has the molecular formula C9H20NO6P and a molecular weight of 269.23 g/mol. Its IUPAC name is methyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid.

Molecular Properties

Compound Namemethyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid
PubChem CID19089071
Molecular FormulaC9H20NO6P
Molecular Weight269.23 g/mol
Exact Mass269.10
IUPAC Namemethyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid
SMILESCC(C)CP(=O)(O)O.COC(=O)CCC(N)=O
InChIInChI=1S/C5H9NO3.C4H11O3P/c1-9-5(8)3-2-4(6)7;1-4(2)3-8(5,6)7/h2-3H2,1H3,(H2,6,7);4H,3H2,1-2H3,(H2,5,6,7)
InChIKeyGKKKFAFQHKWGIY-UHFFFAOYSA-N
XLogP0.25
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid
CID 118871938
4-O-carbamoyl 1-O-methyl butanedioate
CID 175302695
sodium hydroxy-(4-methoxy-4-oxobutanoyl)phosphinate
CID 88728962
methoxy-(5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphinic acid
CID 89208279
[(1-methoxy-1-oxopropan-2-yl)amino]phosphonic acid
CID 174391031
4-(2,6-dimethylheptan-4-ylamino)butanamide
CID 60863746
aminomethyl-(3-methoxy-3-oxopropyl)phosphinic acid
CID 15757545
methyl 3-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]propanoate
CID 60672495
methyl 3-[methyl(2-methylpropoxy)phosphoryl]propanoate
CID 11862228
dimethyl 4-methylheptanedioate
CID 521222
methoxy(2-methylpropyl)phosphinic acid
CID 54548928
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid?
The IUPAC name of methyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid (CID 19089071) is methyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid.
What is the SMILES notation for methyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid?
The canonical SMILES for methyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid is CC(C)CP(=O)(O)O.COC(=O)CCC(N)=O.
What is the InChIKey of methyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid?
The InChIKey is GKKKFAFQHKWGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3.C4H11O3P/c1-9-5(8)3-2-4(6)7;1-4(2)3-8(5,6)7/h2-3H2,1H3,(H2,6,7);4H,3H2,1-2H3,(H2,5,6,7).
What are the key properties of methyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid?
methyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid has a molecular weight of 269.23 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid is sourced from PubChem (CID 19089071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).