methyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate

C21H39NO6 — CID 10046626

IUPACmethyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate
SMILESCOC(=O)C(C)CC(C)N(C(C)CC(C)C(=O)OC)C(C)CC(C)C(=O)OC
InChIInChI=1S/C21H39NO6/c1-13(19(23)26-7)10-16(4)22(17(5)11-14(2)20(24)27-8)18(6)12-15(3)21(25)28-9/h13-18H,10-12H2,1-9H3
InChIKeyHMZOAXUPBPFBBY-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.05
Rot. Bonds12

About methyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate

methyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate (PubChem CID 10046626) has the molecular formula C21H39NO6 and a molecular weight of 401.54 g/mol. Its IUPAC name is methyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate
PubChem CID10046626
Molecular FormulaC21H39NO6
Molecular Weight401.54 g/mol
Exact Mass401.28
IUPAC Namemethyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate
SMILESCOC(=O)C(C)CC(C)N(C(C)CC(C)C(=O)OC)C(C)CC(C)C(=O)OC
InChIInChI=1S/C21H39NO6/c1-13(19(23)26-7)10-16(4)22(17(5)11-14(2)20(24)27-8)18(6)12-15(3)21(25)28-9/h13-18H,10-12H2,1-9H3
InChIKeyHMZOAXUPBPFBBY-UHFFFAOYSA-N
XLogP3.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate with MolForge

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Related Compounds

Methyl 4-(diethylamino)-2-methylpentanoate
CID 10013062
Methyl 4-[ethyl-(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate
CID 9972096
(3-Ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium
CID 54458517
Methyl 4-(diethylamino)pentanoate
CID 145824511
Ethyl 4-[methyl-[4-[methyl(4-methylpentan-2-yl)amino]butyl]amino]butanoate
CID 156233526
methyl (2S)-2-methyl-4-(methylamino)pentanoate;methyl (2R)-2-methyl-4-(methylamino)pentanoate
CID 161728209
Methyl 4-(diethylamino)-4-methylpentanoate
CID 166717151
Methyl 4-(diethylamino)-3-methylpentanoate
CID 166717156
Methyl 4-(diethylamino)-3,4-dimethylpentanoate
CID 166717168
Methyl 4-(dimethylamino)-2,4-dimethylpentanoate
CID 166717174
Methyl 4-(diethylamino)-2,4-dimethylpentanoate
CID 166717187
Methyl 4-(dimethylamino)-3-methylpentanoate
CID 166717196

Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate?
The IUPAC name of methyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate (CID 10046626) is methyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate.
What is the SMILES notation for methyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate?
The canonical SMILES for methyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate is COC(=O)C(C)CC(C)N(C(C)CC(C)C(=O)OC)C(C)CC(C)C(=O)OC.
What is the InChIKey of methyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate?
The InChIKey is HMZOAXUPBPFBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO6/c1-13(19(23)26-7)10-16(4)22(17(5)11-14(2)20(24)27-8)18(6)12-15(3)21(25)28-9/h13-18H,10-12H2,1-9H3.
What are the key properties of methyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate?
methyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate has a molecular weight of 401.54 g/mol, XLogP of 3.05, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(5-methoxy-4-methyl-5-oxopentan-2-yl)amino]-2-methylpentanoate is sourced from PubChem (CID 10046626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).