methyl 4-[(1-dimethoxyphosphoryl-2-methylpropyl)amino]-4-oxobutanoate

C11H22NO6P — CID 15780123

IUPACmethyl 4-[(1-dimethoxyphosphoryl-2-methylpropyl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(C(C)C)P(=O)(OC)OC
InChIInChI=1S/C11H22NO6P/c1-8(2)11(19(15,17-4)18-5)12-9(13)6-7-10(14)16-3/h8,11H,6-7H2,1-5H3,(H,12,13)
InChIKeyYXAIEWJCZPNPAE-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.52
Rot. Bonds8

About methyl 4-[(1-dimethoxyphosphoryl-2-methylpropyl)amino]-4-oxobutanoate

methyl 4-[(1-dimethoxyphosphoryl-2-methylpropyl)amino]-4-oxobutanoate (PubChem CID 15780123) has the molecular formula C11H22NO6P and a molecular weight of 295.27 g/mol. Its IUPAC name is methyl 4-[(1-dimethoxyphosphoryl-2-methylpropyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(1-dimethoxyphosphoryl-2-methylpropyl)amino]-4-oxobutanoate
PubChem CID15780123
Molecular FormulaC11H22NO6P
Molecular Weight295.27 g/mol
Exact Mass295.12
IUPAC Namemethyl 4-[(1-dimethoxyphosphoryl-2-methylpropyl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(C(C)C)P(=O)(OC)OC
InChIInChI=1S/C11H22NO6P/c1-8(2)11(19(15,17-4)18-5)12-9(13)6-7-10(14)16-3/h8,11H,6-7H2,1-5H3,(H,12,13)
InChIKeyYXAIEWJCZPNPAE-UHFFFAOYSA-N
XLogP1.52
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate
CID 167666613
N-(1-dimethoxyphosphoryl-2-methylpropyl)hydroxylamine
CID 12065471
N-[(1S,2R)-1-dimethoxyphosphoryl-2-hydroxy-3-methylbutyl]acetamide
CID 125471797
N-methylmethanamine;bis(methyl 4-(methylamino)-4-oxobutanoate)
CID 90688519
3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid
CID 101050675
methyl 4-(iodoamino)-4-oxobutanoate
CID 131969933
methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate
CID 108808723
ethyl 4-(3-methylbutan-2-ylamino)-4-oxobutanoate
CID 60712403
methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate
CID 167554716
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267
dimethyl 4-methylheptanedioate
CID 521222
dimethyl 4-propan-2-yloctanedioate
CID 586181

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-dimethoxyphosphoryl-2-methylpropyl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(1-dimethoxyphosphoryl-2-methylpropyl)amino]-4-oxobutanoate (CID 15780123) is methyl 4-[(1-dimethoxyphosphoryl-2-methylpropyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(1-dimethoxyphosphoryl-2-methylpropyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(1-dimethoxyphosphoryl-2-methylpropyl)amino]-4-oxobutanoate is COC(=O)CCC(=O)NC(C(C)C)P(=O)(OC)OC.
What is the InChIKey of methyl 4-[(1-dimethoxyphosphoryl-2-methylpropyl)amino]-4-oxobutanoate?
The InChIKey is YXAIEWJCZPNPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO6P/c1-8(2)11(19(15,17-4)18-5)12-9(13)6-7-10(14)16-3/h8,11H,6-7H2,1-5H3,(H,12,13).
What are the key properties of methyl 4-[(1-dimethoxyphosphoryl-2-methylpropyl)amino]-4-oxobutanoate?
methyl 4-[(1-dimethoxyphosphoryl-2-methylpropyl)amino]-4-oxobutanoate has a molecular weight of 295.27 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-dimethoxyphosphoryl-2-methylpropyl)amino]-4-oxobutanoate is sourced from PubChem (CID 15780123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).