2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid

C13H25NO4 — CID 103019000

IUPAC2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid
SMILESCOC(C)(C)CC(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-9(2)6-10(12(16)17)8-14-11(15)7-13(3,4)18-5/h9-10H,6-8H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyWVSMAKDRKAAEBX-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.66
Rot. Bonds8

About 2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid

2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid (PubChem CID 103019000) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid
PubChem CID103019000
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid
SMILESCOC(C)(C)CC(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-9(2)6-10(12(16)17)8-14-11(15)7-13(3,4)18-5/h9-10H,6-8H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyWVSMAKDRKAAEBX-UHFFFAOYSA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[(2,2,4-trimethylpentanoylamino)methyl]pentanoic acid
CID 120688025
4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]pentanoic acid
CID 83143719
N-(2-amino-3-ethylpentyl)-3-methoxy-3-methylbutanamide
CID 106286145
N-(2-amino-4,4-dimethylpentyl)-3-methoxy-3-methylbutanamide
CID 107158484
3-methoxy-3-methyl-N-propan-2-ylbutanamide
CID 103020990
2-[[(2-cyclobutylacetyl)amino]methyl]-4-methylpentanoic acid
CID 103925732
N-(cyanomethyl)-3-methoxy-3-methylbutanamide
CID 103020097
2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253241
(2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
CID 103018443
N-(4-amino-2-ethylbutyl)-3-methoxy-3-methylbutanamide
CID 103022554
5-[(2-hydroxy-4-methylpentyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 107151222
4-methyl-2-[[[2-(3-methylazetidin-3-yl)oxyacetyl]amino]methyl]pentanoic acid
CID 102656356

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid (CID 103019000) is 2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid is COC(C)(C)CC(=O)NCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid?
The InChIKey is WVSMAKDRKAAEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-9(2)6-10(12(16)17)8-14-11(15)7-13(3,4)18-5/h9-10H,6-8H2,1-5H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid?
2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 103019000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).