methyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate

C13H27NO2 — CID 79624794

IUPACmethyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(C)CNC(C)CCC(C)C
InChIInChI=1S/C13H27NO2/c1-10(2)7-8-11(3)14-9-13(4,5)12(15)16-6/h10-11,14H,7-9H2,1-6H3
InChIKeyDTBMDBRLEWINRK-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.60
Rot. Bonds7

About methyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate

methyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate (PubChem CID 79624794) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate
PubChem CID79624794
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namemethyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(C)CNC(C)CCC(C)C
InChIInChI=1S/C13H27NO2/c1-10(2)7-8-11(3)14-9-13(4,5)12(15)16-6/h10-11,14H,7-9H2,1-6H3
InChIKeyDTBMDBRLEWINRK-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
CID 79623539
methyl 3-(1-hydroxypropan-2-ylamino)-2,2-dimethylpropanoate
CID 79623523
methyl 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2,2-dimethylpropanoate
CID 79624902
methyl 2-hydroxy-2-methyl-3-(pentan-2-ylamino)propanoate
CID 104643624
methyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate
CID 104644967
methyl 2-hydroxy-3-(5-hydroxypentan-2-ylamino)-2-methylpropanoate
CID 104644757
3-(4-methoxybutan-2-ylamino)-N,2,2-trimethylpropanamide
CID 115748000
methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate
CID 79623214
5-methyl-N-(2-methyl-2-methylsulfanylpropyl)hexan-2-amine
CID 115725988
2,2-dimethyl-3-(octan-2-ylamino)propanoic acid
CID 79623645
methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate
CID 83143662
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate
CID 81348035

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate (CID 79624794) is methyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate is COC(=O)C(C)(C)CNC(C)CCC(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate?
The InChIKey is DTBMDBRLEWINRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-10(2)7-8-11(3)14-9-13(4,5)12(15)16-6/h10-11,14H,7-9H2,1-6H3.
What are the key properties of methyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate?
methyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate has a molecular weight of 229.36 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate is sourced from PubChem (CID 79624794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).