methyl 3-methyl-2-(octanoylamino)butanoate

C14H27NO3 — CID 531514

IUPACmethyl 3-methyl-2-(octanoylamino)butanoate
SMILESCCCCCCCC(=O)NC(C(=O)OC)C(C)C
InChIInChI=1S/C14H27NO3/c1-5-6-7-8-9-10-12(16)15-13(11(2)3)14(17)18-4/h11,13H,5-10H2,1-4H3,(H,15,16)
InChIKeyBBEXIDMPTFADQN-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.66
Rot. Bonds9

About methyl 3-methyl-2-(octanoylamino)butanoate

methyl 3-methyl-2-(octanoylamino)butanoate (PubChem CID 531514) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is methyl 3-methyl-2-(octanoylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(octanoylamino)butanoate
PubChem CID531514
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Namemethyl 3-methyl-2-(octanoylamino)butanoate
SMILESCCCCCCCC(=O)NC(C(=O)OC)C(C)C
InChIInChI=1S/C14H27NO3/c1-5-6-7-8-9-10-12(16)15-13(11(2)3)14(17)18-4/h11,13H,5-10H2,1-4H3,(H,15,16)
InChIKeyBBEXIDMPTFADQN-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(octanoylamino)butanoate?
The IUPAC name of methyl 3-methyl-2-(octanoylamino)butanoate (CID 531514) is methyl 3-methyl-2-(octanoylamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(octanoylamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-(octanoylamino)butanoate is CCCCCCCC(=O)NC(C(=O)OC)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(octanoylamino)butanoate?
The InChIKey is BBEXIDMPTFADQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-5-6-7-8-9-10-12(16)15-13(11(2)3)14(17)18-4/h11,13H,5-10H2,1-4H3,(H,15,16).
What are the key properties of methyl 3-methyl-2-(octanoylamino)butanoate?
methyl 3-methyl-2-(octanoylamino)butanoate has a molecular weight of 257.37 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(octanoylamino)butanoate is sourced from PubChem (CID 531514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).