3-methyl-2-[(octanoylamino)methyl]butanoic acid

C14H27NO3 — CID 65215548

IUPAC3-methyl-2-[(octanoylamino)methyl]butanoic acid
SMILESCCCCCCCC(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-10-12(11(2)3)14(17)18/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyNEMDLXQKMLFSSY-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.82
Rot. Bonds10

About 3-methyl-2-[(octanoylamino)methyl]butanoic acid

3-methyl-2-[(octanoylamino)methyl]butanoic acid (PubChem CID 65215548) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 3-methyl-2-[(octanoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(octanoylamino)methyl]butanoic acid
PubChem CID65215548
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name3-methyl-2-[(octanoylamino)methyl]butanoic acid
SMILESCCCCCCCC(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-10-12(11(2)3)14(17)18/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyNEMDLXQKMLFSSY-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.82
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

2-[(6-aminohexanoylamino)methyl]-3-methylbutanoic acid
CID 65224486
N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide
CID 130353709
N-(2-hydroxypropyl)nonadecanamide
CID 102118860
N-(2-chloro-3-methylbutyl)heptanamide
CID 114754075
N-(2-aminopropyl)octadecanamide
CID 86003506
2-[(heptanoylamino)methyl]pentanoic acid
CID 65218946
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
2-[(4-aminopentanoylamino)methyl]-3-methylbutanoic acid
CID 65223873
ethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid
CID 177324987
N-(2-methylpentyl)hexanamide
CID 173325003

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(octanoylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(octanoylamino)methyl]butanoic acid (CID 65215548) is 3-methyl-2-[(octanoylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(octanoylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(octanoylamino)methyl]butanoic acid is CCCCCCCC(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[(octanoylamino)methyl]butanoic acid?
The InChIKey is NEMDLXQKMLFSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-10-12(11(2)3)14(17)18/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-2-[(octanoylamino)methyl]butanoic acid?
3-methyl-2-[(octanoylamino)methyl]butanoic acid has a molecular weight of 257.37 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(octanoylamino)methyl]butanoic acid is sourced from PubChem (CID 65215548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).