cyclohexanamine;3-methyl-2-(octanoylamino)butanoic acid

C19H38N2O3 — CID 174729804

IUPACcyclohexanamine;3-methyl-2-(octanoylamino)butanoic acid
SMILESCCCCCCCC(=O)NC(C(=O)O)C(C)C.NC1CCCCC1
InChIInChI=1S/C13H25NO3.C6H13N/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17;7-6-4-2-1-3-5-6/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17);6H,1-5,7H2
InChIKeyBSAHREWKBVMCQT-UHFFFAOYSA-N
MW342.52 g/mol
LogP3.85
Rot. Bonds9

About cyclohexanamine;3-methyl-2-(octanoylamino)butanoic acid

cyclohexanamine;3-methyl-2-(octanoylamino)butanoic acid (PubChem CID 174729804) has the molecular formula C19H38N2O3 and a molecular weight of 342.52 g/mol. Its IUPAC name is cyclohexanamine;3-methyl-2-(octanoylamino)butanoic acid.

Molecular Properties

Compound Namecyclohexanamine;3-methyl-2-(octanoylamino)butanoic acid
PubChem CID174729804
Molecular FormulaC19H38N2O3
Molecular Weight342.52 g/mol
Exact Mass342.29
IUPAC Namecyclohexanamine;3-methyl-2-(octanoylamino)butanoic acid
SMILESCCCCCCCC(=O)NC(C(=O)O)C(C)C.NC1CCCCC1
InChIInChI=1S/C13H25NO3.C6H13N/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17;7-6-4-2-1-3-5-6/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17);6H,1-5,7H2
InChIKeyBSAHREWKBVMCQT-UHFFFAOYSA-N
XLogP3.85
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
N-[(3S)-2-methyl-4-oxopentan-3-yl]decanamide
CID 158440925
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052
3-hydroxy-2-(octadecanoylamino)butanoic acid
CID 5033246
(2S)-3-hydroxy-2-(tetradecanoylamino)butanoic acid
CID 90103155
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;3-methyl-2-(octanoylamino)butanoic acid?
The IUPAC name of cyclohexanamine;3-methyl-2-(octanoylamino)butanoic acid (CID 174729804) is cyclohexanamine;3-methyl-2-(octanoylamino)butanoic acid.
What is the SMILES notation for cyclohexanamine;3-methyl-2-(octanoylamino)butanoic acid?
The canonical SMILES for cyclohexanamine;3-methyl-2-(octanoylamino)butanoic acid is CCCCCCCC(=O)NC(C(=O)O)C(C)C.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;3-methyl-2-(octanoylamino)butanoic acid?
The InChIKey is BSAHREWKBVMCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3.C6H13N/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17;7-6-4-2-1-3-5-6/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17);6H,1-5,7H2.
What are the key properties of cyclohexanamine;3-methyl-2-(octanoylamino)butanoic acid?
cyclohexanamine;3-methyl-2-(octanoylamino)butanoic acid has a molecular weight of 342.52 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;3-methyl-2-(octanoylamino)butanoic acid is sourced from PubChem (CID 174729804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).