methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate

C13H27NO3 — CID 103033254

IUPACmethyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCCC(C)(C)OC
InChIInChI=1S/C13H27NO3/c1-10(2)9-11(12(15)16-5)14-8-7-13(3,4)17-6/h10-11,14H,7-9H2,1-6H3
InChIKeyLFRKXTVLSIPTCA-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.98
Rot. Bonds8

About methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate

methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate (PubChem CID 103033254) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate
PubChem CID103033254
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Namemethyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCCC(C)(C)OC
InChIInChI=1S/C13H27NO3/c1-10(2)9-11(12(15)16-5)14-8-7-13(3,4)17-6/h10-11,14H,7-9H2,1-6H3
InChIKeyLFRKXTVLSIPTCA-UHFFFAOYSA-N
XLogP1.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-methoxy-3-methylbutyl)amino]propanoate
CID 103033239
2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentan-1-ol
CID 103033211
methyl 2-[(2-hydroxy-3-methoxy-2-methyl-3-oxopropyl)amino]-4-methylpentanoate
CID 104644259
methyl 4-methyl-2-[[4-(methylamino)-4-oxobutyl]amino]pentanoate
CID 63892059
3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid
CID 58931864
methyl 4-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]pentanoate
CID 103388232
dimethyl 2-(3-methoxy-3-methylbutyl)propanedioate
CID 103023222
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl 4-methoxy-2,4-dimethylpentanoate
CID 22982800
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid
CID 103245766
methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanoate
CID 53315637
2-[(3-methoxy-3-methylbutyl)amino]propan-1-ol
CID 103019922

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate (CID 103033254) is methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCCC(C)(C)OC.
What is the InChIKey of methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate?
The InChIKey is LFRKXTVLSIPTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-10(2)9-11(12(15)16-5)14-8-7-13(3,4)17-6/h10-11,14H,7-9H2,1-6H3.
What are the key properties of methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate?
methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate has a molecular weight of 245.36 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate is sourced from PubChem (CID 103033254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).