butyl 2-(5-chloropentanoylamino)-3-methylbutanoate

C14H26ClNO3 — CID 91696229

IUPACbutyl 2-(5-chloropentanoylamino)-3-methylbutanoate
SMILESCCCCOC(=O)C(NC(=O)CCCCCl)C(C)C
InChIInChI=1S/C14H26ClNO3/c1-4-5-10-19-14(18)13(11(2)3)16-12(17)8-6-7-9-15/h11,13H,4-10H2,1-3H3,(H,16,17)
InChIKeyWCEGVVOWCOOSRY-UHFFFAOYSA-N
MW291.82 g/mol
LogP2.88
Rot. Bonds10

About butyl 2-(5-chloropentanoylamino)-3-methylbutanoate

butyl 2-(5-chloropentanoylamino)-3-methylbutanoate (PubChem CID 91696229) has the molecular formula C14H26ClNO3 and a molecular weight of 291.82 g/mol. Its IUPAC name is butyl 2-(5-chloropentanoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 2-(5-chloropentanoylamino)-3-methylbutanoate
PubChem CID91696229
Molecular FormulaC14H26ClNO3
Molecular Weight291.82 g/mol
Exact Mass291.16
IUPAC Namebutyl 2-(5-chloropentanoylamino)-3-methylbutanoate
SMILESCCCCOC(=O)C(NC(=O)CCCCCl)C(C)C
InChIInChI=1S/C14H26ClNO3/c1-4-5-10-19-14(18)13(11(2)3)16-12(17)8-6-7-9-15/h11,13H,4-10H2,1-3H3,(H,16,17)
InChIKeyWCEGVVOWCOOSRY-UHFFFAOYSA-N
XLogP2.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-(5-chloropentanoylamino)propanoate
CID 91692214
butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate
CID 54507441
3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate
CID 71526155
butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate
CID 91696236
butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 131967474
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
5-chloro-N-heptan-2-ylpentanamide
CID 43578895
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
N-[(3S)-2-methyl-4-oxopentan-3-yl]decanamide
CID 158440925
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632

Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-chloropentanoylamino)-3-methylbutanoate?
The IUPAC name of butyl 2-(5-chloropentanoylamino)-3-methylbutanoate (CID 91696229) is butyl 2-(5-chloropentanoylamino)-3-methylbutanoate.
What is the SMILES notation for butyl 2-(5-chloropentanoylamino)-3-methylbutanoate?
The canonical SMILES for butyl 2-(5-chloropentanoylamino)-3-methylbutanoate is CCCCOC(=O)C(NC(=O)CCCCCl)C(C)C.
What is the InChIKey of butyl 2-(5-chloropentanoylamino)-3-methylbutanoate?
The InChIKey is WCEGVVOWCOOSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClNO3/c1-4-5-10-19-14(18)13(11(2)3)16-12(17)8-6-7-9-15/h11,13H,4-10H2,1-3H3,(H,16,17).
What are the key properties of butyl 2-(5-chloropentanoylamino)-3-methylbutanoate?
butyl 2-(5-chloropentanoylamino)-3-methylbutanoate has a molecular weight of 291.82 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-chloropentanoylamino)-3-methylbutanoate is sourced from PubChem (CID 91696229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).