methyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate

C14H27NO3 — CID 21364483

IUPACmethyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate
SMILESCCC(CC(C)C)C(=O)NCCC(C)C(=O)OC
InChIInChI=1S/C14H27NO3/c1-6-12(9-10(2)3)13(16)15-8-7-11(4)14(17)18-5/h10-12H,6-9H2,1-5H3,(H,15,16)
InChIKeyWWADMDDOFOIFID-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.37
Rot. Bonds8

About methyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate

methyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate (PubChem CID 21364483) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is methyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate
PubChem CID21364483
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Namemethyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate
SMILESCCC(CC(C)C)C(=O)NCCC(C)C(=O)OC
InChIInChI=1S/C14H27NO3/c1-6-12(9-10(2)3)13(16)15-8-7-11(4)14(17)18-5/h10-12H,6-9H2,1-5H3,(H,15,16)
InChIKeyWWADMDDOFOIFID-UHFFFAOYSA-N
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
methyl (2R)-2-(hydroxymethyl)-4-methylpentanoate
CID 88576332
sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate
CID 22892683
4-[(2-amino-3-methylpentanoyl)amino]-2-methylbutanoic acid
CID 80540178
(2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid
CID 58657978
2,4-diethyl-N,N'-bis(2-hydroxyethyl)pentanediamide
CID 89382357
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate
CID 170397026
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
2-(aminomethyl)-4-methyl-N-(3-methylsulfanylbutyl)pentanamide
CID 115739021
ethane;3-ethyl-5-methylhexan-2-one
CID 143623383
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate?
The IUPAC name of methyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate (CID 21364483) is methyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate.
What is the SMILES notation for methyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate?
The canonical SMILES for methyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate is CCC(CC(C)C)C(=O)NCCC(C)C(=O)OC.
What is the InChIKey of methyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate?
The InChIKey is WWADMDDOFOIFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-6-12(9-10(2)3)13(16)15-8-7-11(4)14(17)18-5/h10-12H,6-9H2,1-5H3,(H,15,16).
What are the key properties of methyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate?
methyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate has a molecular weight of 257.37 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate is sourced from PubChem (CID 21364483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).