5-methyl-3-[(octanoylamino)methyl]hexanoic acid

C16H31NO3 — CID 65492458

IUPAC5-methyl-3-[(octanoylamino)methyl]hexanoic acid
SMILESCCCCCCCC(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C16H31NO3/c1-4-5-6-7-8-9-15(18)17-12-14(10-13(2)3)11-16(19)20/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyJEADRMKBZVBUSP-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.60
Rot. Bonds12

About 5-methyl-3-[(octanoylamino)methyl]hexanoic acid

5-methyl-3-[(octanoylamino)methyl]hexanoic acid (PubChem CID 65492458) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 5-methyl-3-[(octanoylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[(octanoylamino)methyl]hexanoic acid
PubChem CID65492458
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name5-methyl-3-[(octanoylamino)methyl]hexanoic acid
SMILESCCCCCCCC(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C16H31NO3/c1-4-5-6-7-8-9-15(18)17-12-14(10-13(2)3)11-16(19)20/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyJEADRMKBZVBUSP-UHFFFAOYSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid
CID 65494760
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid
CID 65494541
4-(decanoylamino)-3-hydroxybutanoic acid
CID 23163718
3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
CID 65494349
(3R)-3-(decanoylamino)-5-methylhexanoic acid
CID 10380017
N-(2-amino-4-methylpentyl)dodecanamide
CID 107158867
(3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid
CID 82688879
(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid
CID 114246037
N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide
CID 130353709
3-[[(6-amino-4-methylhexanoyl)amino]methyl]-5-methylhexanoic acid
CID 65493717
N-(2-hydroxypropyl)nonadecanamide
CID 102118860

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(octanoylamino)methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[(octanoylamino)methyl]hexanoic acid (CID 65492458) is 5-methyl-3-[(octanoylamino)methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[(octanoylamino)methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[(octanoylamino)methyl]hexanoic acid is CCCCCCCC(=O)NCC(CC(=O)O)CC(C)C.
What is the InChIKey of 5-methyl-3-[(octanoylamino)methyl]hexanoic acid?
The InChIKey is JEADRMKBZVBUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-15(18)17-12-14(10-13(2)3)11-16(19)20/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 5-methyl-3-[(octanoylamino)methyl]hexanoic acid?
5-methyl-3-[(octanoylamino)methyl]hexanoic acid has a molecular weight of 285.43 g/mol, XLogP of 3.60, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(octanoylamino)methyl]hexanoic acid is sourced from PubChem (CID 65492458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).