3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid

C13H26N2O4 — CID 103156074

IUPAC3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid
SMILESCOC(CN)CC(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C13H26N2O4/c1-9(2)4-10(5-13(17)18)8-15-12(16)6-11(7-14)19-3/h9-11H,4-8,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyBBZDPDDDKIYCEX-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.60
Rot. Bonds10

About 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid

3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 103156074) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid
PubChem CID103156074
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid
SMILESCOC(CN)CC(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C13H26N2O4/c1-9(2)4-10(5-13(17)18)8-15-12(16)6-11(7-14)19-3/h9-11H,4-8,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyBBZDPDDDKIYCEX-UHFFFAOYSA-N
XLogP0.60
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
(3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid
CID 82688879
(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid
CID 103940346
3-[[(6-amino-4-methylhexanoyl)amino]methyl]-5-methylhexanoic acid
CID 65493717
3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
CID 65494349
5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid
CID 65494760
(3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid
CID 103940347
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
4-amino-N-(2-ethoxypropyl)-3-methoxybutanamide
CID 103156665
(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid
CID 65494541
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid (CID 103156074) is 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid is COC(CN)CC(=O)NCC(CC(=O)O)CC(C)C.
What is the InChIKey of 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is BBZDPDDDKIYCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-9(2)4-10(5-13(17)18)8-15-12(16)6-11(7-14)19-3/h9-11H,4-8,14H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid?
3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 274.36 g/mol, XLogP of 0.60, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 103156074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).