[1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate

C14H25N3O6 — CID 140520556

IUPAC[1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate
SMILES[H]/N=C(/NC(=O)OC(OC(=O)C(C)C)C(C)C)N(C)CC(=O)OC
InChIInChI=1S/C14H25N3O6/c1-8(2)11(19)22-12(9(3)4)23-14(20)16-13(15)17(5)7-10(18)21-6/h8-9,12H,7H2,1-6H3,(H2,15,16,20)
InChIKeyNQYCBUYPKXPPCB-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.93
Rot. Bonds6

About [1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate

[1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate (PubChem CID 140520556) has the molecular formula C14H25N3O6 and a molecular weight of 331.37 g/mol. Its IUPAC name is [1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate
PubChem CID140520556
Molecular FormulaC14H25N3O6
Molecular Weight331.37 g/mol
Exact Mass331.17
IUPAC Name[1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate
SMILES[H]/N=C(/NC(=O)OC(OC(=O)C(C)C)C(C)C)N(C)CC(=O)OC
InChIInChI=1S/C14H25N3O6/c1-8(2)11(19)22-12(9(3)4)23-14(20)16-13(15)17(5)7-10(18)21-6/h8-9,12H,7H2,1-6H3,(H2,15,16,20)
InChIKeyNQYCBUYPKXPPCB-UHFFFAOYSA-N
XLogP0.93
TPSA118.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate
CID 140520501
2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate
CID 140520575
[(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate
CID 173052886
methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid
CID 87306600
[(2R)-2-fluoro-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propyl]phosphonous acid
CID 91366533
(2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid
CID 87295524
methyl 3,4-dimethylpentanoate
CID 554058
3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid
CID 64895138
methyl 2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]acetate
CID 104903114
(3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid
CID 66662832
2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid
CID 140520563
methyl 2-[methoxycarbonyl(methyl)amino]acetate;hydrochloride
CID 174628229

Frequently Asked Questions

What is the IUPAC name of [1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate?
The IUPAC name of [1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate (CID 140520556) is [1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate.
What is the SMILES notation for [1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate?
The canonical SMILES for [1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate is [H]/N=C(/NC(=O)OC(OC(=O)C(C)C)C(C)C)N(C)CC(=O)OC.
What is the InChIKey of [1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate?
The InChIKey is NQYCBUYPKXPPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O6/c1-8(2)11(19)22-12(9(3)4)23-14(20)16-13(15)17(5)7-10(18)21-6/h8-9,12H,7H2,1-6H3,(H2,15,16,20).
What are the key properties of [1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate?
[1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate has a molecular weight of 331.37 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate is sourced from PubChem (CID 140520556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).