methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate

C11H20N2O2 — CID 43452264

IUPACmethyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate
SMILESCCC(CC#N)NC(C(=O)OC)C(C)C
InChIInChI=1S/C11H20N2O2/c1-5-9(6-7-12)13-10(8(2)3)11(14)15-4/h8-10,13H,5-6H2,1-4H3
InChIKeyLLLGCNHRICMCTG-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.47
Rot. Bonds6

About methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate

methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate (PubChem CID 43452264) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate
PubChem CID43452264
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Namemethyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate
SMILESCCC(CC#N)NC(C(=O)OC)C(C)C
InChIInChI=1S/C11H20N2O2/c1-5-9(6-7-12)13-10(8(2)3)11(14)15-4/h8-10,13H,5-6H2,1-4H3
InChIKeyLLLGCNHRICMCTG-UHFFFAOYSA-N
XLogP1.47
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylpentan-2-ylamino)pentanenitrile
CID 61463482
methyl 2-(cyanomethyl)butanoate
CID 15312095
2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]butanoic acid
CID 115352711
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
methyl (2R)-3-methyl-2-(propan-2-ylamino)butanoate
CID 59435909
2-amino-N-(1-cyanobutan-2-yl)propanamide
CID 62647087
(3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile
CID 96570669
3-[(1-hydroxy-4-methylpentan-3-yl)amino]pentanenitrile
CID 106349487
methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate
CID 113494507
2-(1-cyanobutan-2-ylamino)ethylurea
CID 83112708
methyl 3-methyl-2-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoate
CID 60690899
methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate
CID 165095500

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate (CID 43452264) is methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate is CCC(CC#N)NC(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate?
The InChIKey is LLLGCNHRICMCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-5-9(6-7-12)13-10(8(2)3)11(14)15-4/h8-10,13H,5-6H2,1-4H3.
What are the key properties of methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate?
methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate has a molecular weight of 212.29 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate is sourced from PubChem (CID 43452264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).