5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid

C13H25NO3 — CID 65495173

IUPAC5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
SMILESCCC(C)C(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C13H25NO3/c1-5-10(4)13(17)14-8-11(6-9(2)3)7-12(15)16/h9-11H,5-8H2,1-4H3,(H,14,17)(H,15,16)
InChIKeyNWXSPMXWBJEJTA-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.29
Rot. Bonds8

About 5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid

5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid (PubChem CID 65495173) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
PubChem CID65495173
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
SMILESCCC(C)C(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C13H25NO3/c1-5-10(4)13(17)14-8-11(6-9(2)3)7-12(15)16/h9-11H,5-8H2,1-4H3,(H,14,17)(H,15,16)
InChIKeyNWXSPMXWBJEJTA-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid
CID 114246037
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
(3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 124678536
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid
CID 104517686
3-[[(2-amino-4-methylpentanoyl)amino]methyl]-5-methylheptanoic acid
CID 11185289
(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid
CID 104877611
3-methyl-4-(2-methylbutanoylamino)butanoic acid
CID 81064601
5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid
CID 65494145
(3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid
CID 65494329
(3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid
CID 106232296
3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 58719925

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid (CID 65495173) is 5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid is CCC(C)C(=O)NCC(CC(=O)O)CC(C)C.
What is the InChIKey of 5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid?
The InChIKey is NWXSPMXWBJEJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-10(4)13(17)14-8-11(6-9(2)3)7-12(15)16/h9-11H,5-8H2,1-4H3,(H,14,17)(H,15,16).
What are the key properties of 5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid?
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid is sourced from PubChem (CID 65495173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).