methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate

C15H27NO6 — CID 20751474

IUPACmethyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)(C)CC(=O)OC
InChIInChI=1S/C15H27NO6/c1-14(2,3)22-13(19)16(9-8-11(17)20-6)15(4,5)10-12(18)21-7/h8-10H2,1-7H3
InChIKeyPMWWWLURURDCEY-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.13
Rot. Bonds6

About methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate

methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate (PubChem CID 20751474) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
PubChem CID20751474
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Namemethyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)(C)CC(=O)OC
InChIInChI=1S/C15H27NO6/c1-14(2,3)22-13(19)16(9-8-11(17)20-6)15(4,5)10-12(18)21-7/h8-10H2,1-7H3
InChIKeyPMWWWLURURDCEY-UHFFFAOYSA-N
XLogP2.13
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

Methyl 3-{[(tert-butoxy)carbonyl](methyl)amino}-2-methylpropanoate
CID 61598767
1-O-tert-butyl 3-O-methyl 3-fluoro-2-methylazetidine-1,3-dicarboxylate
CID 178087944
Methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 91480818
Ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 9926973
Methyl 3-((tert-butoxycarbonyl)(methyl)amino)propanoate
CID 10703983
3-{[(Tert-butoxy)carbonyl](methyl)amino}-3-methylbutanoic acid
CID 18739780
Methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 20610669
Methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 20751475
Methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 54350976
Methyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 59121142
Methyl 3-[(2-methyl-4-methylperoxybutan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 59121143
Ethyl 3-{{[(1,1-dimethylethyl)oxy]carbonyl}[3-(ethyloxy)-3-oxopropyl]amino}butanoate
CID 59255995

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate (CID 20751474) is methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate is COC(=O)CCN(C(=O)OC(C)(C)C)C(C)(C)CC(=O)OC.
What is the InChIKey of methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?
The InChIKey is PMWWWLURURDCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6/c1-14(2,3)22-13(19)16(9-8-11(17)20-6)15(4,5)10-12(18)21-7/h8-10H2,1-7H3.
What are the key properties of methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?
methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate has a molecular weight of 317.38 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 20751474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).