methyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate

C15H31N2O5P — CID 21336369

IUPACmethyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NC(=O)C(C)CP(=O)(OC)C(C)N(C)C
InChIInChI=1S/C15H31N2O5P/c1-10(9-23(20,22-8)13(4)17(5)6)14(18)16-12(3)11(2)15(19)21-7/h10-13H,9H2,1-8H3,(H,16,18)
InChIKeyGCOHJOQNEVUXJO-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.77
Rot. Bonds9

About methyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate

methyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate (PubChem CID 21336369) has the molecular formula C15H31N2O5P and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate
PubChem CID21336369
Molecular FormulaC15H31N2O5P
Molecular Weight350.40 g/mol
Exact Mass350.20
IUPAC Namemethyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NC(=O)C(C)CP(=O)(OC)C(C)N(C)C
InChIInChI=1S/C15H31N2O5P/c1-10(9-23(20,22-8)13(4)17(5)6)14(18)16-12(3)11(2)15(19)21-7/h10-13H,9H2,1-8H3,(H,16,18)
InChIKeyGCOHJOQNEVUXJO-UHFFFAOYSA-N
XLogP1.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate with MolForge

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Related Compounds

methyl 3-[2-(dimethylamino)propylamino]-2-methylbutanoate
CID 79397662
3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid
CID 21336364
carbanide;methyl 3-[[2-[acetyl(methyl)amino]acetyl]amino]-2-methylbutanoate;yttrium
CID 59923041
methyl 2-methyl-3-[(1-methylpyrrolidin-2-yl)methylamino]butanoate
CID 106020245
methyl 3-[(3-hydroxy-2-methylpropyl)amino]-2-methylbutanoate
CID 79397828
methyl (2R)-2-(dimethylamino)propanoate
CID 30030726
(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
CID 92983233
methyl 2-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 119818557
methyl 3-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-methylbutanoate
CID 103108458
methyl 2-[(3-amino-2-methylpropanoyl)amino]propanoate
CID 62669479
(3-methoxy-2-methyl-3-oxopropyl)-propan-2-ylphosphinic acid
CID 44606057
methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate
CID 114331709

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate?
The IUPAC name of methyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate (CID 21336369) is methyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate is COC(=O)C(C)C(C)NC(=O)C(C)CP(=O)(OC)C(C)N(C)C.
What is the InChIKey of methyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate?
The InChIKey is GCOHJOQNEVUXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N2O5P/c1-10(9-23(20,22-8)13(4)17(5)6)14(18)16-12(3)11(2)15(19)21-7/h10-13H,9H2,1-8H3,(H,16,18).
What are the key properties of methyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate?
methyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate has a molecular weight of 350.40 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[1-(dimethylamino)ethyl-methoxyphosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoate is sourced from PubChem (CID 21336369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).