butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate

C17H31NO3 — CID 91696236

IUPACbutyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate
SMILESCCCCOC(=O)C(NC(=O)CCC1CCCC1)C(C)C
InChIInChI=1S/C17H31NO3/c1-4-5-12-21-17(20)16(13(2)3)18-15(19)11-10-14-8-6-7-9-14/h13-14,16H,4-12H2,1-3H3,(H,18,19)
InChIKeyJLGZFRVLJPBFFM-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.44
Rot. Bonds9

About butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate

butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate (PubChem CID 91696236) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate
PubChem CID91696236
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Namebutyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate
SMILESCCCCOC(=O)C(NC(=O)CCC1CCCC1)C(C)C
InChIInChI=1S/C17H31NO3/c1-4-5-12-21-17(20)16(13(2)3)18-15(19)11-10-14-8-6-7-9-14/h13-14,16H,4-12H2,1-3H3,(H,18,19)
InChIKeyJLGZFRVLJPBFFM-UHFFFAOYSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.44
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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Related Compounds

N-dodecanoyl-L-Homoserine lactone
CID 10221437
N-(2-Oxotetrahydrofuran-3-YL)octanamide
CID 6914579
N-((3S)-2-oxooxolan-3-yl)decanamide
CID 10131281
N-nonanoyl-L-Homoserine lactone
CID 56662027
N-Decanoyl-DL-homoserine lactone
CID 11644562
N-Octanoyl-DL-homoserine lactone
CID 3474204
(S)-N-tetradecanoyl-HSL
CID 58122267
4-cyclopentyl-3-oxo-N-(2-oxooxolan-3-yl)butanamide
CID 44270428
4-cyclopentyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]butanamide
CID 101162136
6-methyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]undecanamide
CID 10935381
4-cyclohexyl-N-[(3S)-2-oxooxolan-3-yl]butanamide
CID 25015292
N-undecanoyl-L-Homoserine lactone
CID 10923593

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate?
The IUPAC name of butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate (CID 91696236) is butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate.
What is the SMILES notation for butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate?
The canonical SMILES for butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate is CCCCOC(=O)C(NC(=O)CCC1CCCC1)C(C)C.
What is the InChIKey of butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate?
The InChIKey is JLGZFRVLJPBFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-4-5-12-21-17(20)16(13(2)3)18-15(19)11-10-14-8-6-7-9-14/h13-14,16H,4-12H2,1-3H3,(H,18,19).
What are the key properties of butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate?
butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate has a molecular weight of 297.44 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate is sourced from PubChem (CID 91696236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).