methyl 4-methyl-2-(octan-2-ylamino)pentanoate

C15H31NO2 — CID 43689012

IUPACmethyl 4-methyl-2-(octan-2-ylamino)pentanoate
SMILESCCCCCCC(C)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C15H31NO2/c1-6-7-8-9-10-13(4)16-14(11-12(2)3)15(17)18-5/h12-14,16H,6-11H2,1-5H3
InChIKeyIWLDYQCULIQTII-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.52
Rot. Bonds10

About methyl 4-methyl-2-(octan-2-ylamino)pentanoate

methyl 4-methyl-2-(octan-2-ylamino)pentanoate (PubChem CID 43689012) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is methyl 4-methyl-2-(octan-2-ylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(octan-2-ylamino)pentanoate
PubChem CID43689012
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Namemethyl 4-methyl-2-(octan-2-ylamino)pentanoate
SMILESCCCCCCC(C)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C15H31NO2/c1-6-7-8-9-10-13(4)16-14(11-12(2)3)15(17)18-5/h12-14,16H,6-11H2,1-5H3
InChIKeyIWLDYQCULIQTII-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.52
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

Methyl N-acetyl-L-leucinate
CID 6950952
Methyl 4-methylpiperidine-2-carboxylate
CID 15511834
Methyl 5-methylpiperidine-2-carboxylate
CID 68090723
Methyl 4-methyl-2-(methylamino)pentanoate hydrochloride
CID 85609281
Methyl 3-methylpiperidine-2-carboxylate hydrochloride
CID 89739579
DL-Leucine, N-acetyl-, methyl ester
CID 559809
Methyl (2R)-2-acetamido-4-methylpentanoate
CID 13220699
l-Valine, N-capryloyl-, methyl ester
CID 531514
Methyl 4-methylpiperidine-2-carboxylate hydrochloride
CID 75422084
methyl (2S,3S)-3-methyl-2-(methylamino)pentanoate
CID 7015051
methyl (2S)-4-methyl-2-(methylamino)pentanoate
CID 10921446
(2S)-4-methyl-2-(undecylamino)pentanoic acid
CID 15839076

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(octan-2-ylamino)pentanoate?
The IUPAC name of methyl 4-methyl-2-(octan-2-ylamino)pentanoate (CID 43689012) is methyl 4-methyl-2-(octan-2-ylamino)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(octan-2-ylamino)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(octan-2-ylamino)pentanoate is CCCCCCC(C)NC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 4-methyl-2-(octan-2-ylamino)pentanoate?
The InChIKey is IWLDYQCULIQTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-6-7-8-9-10-13(4)16-14(11-12(2)3)15(17)18-5/h12-14,16H,6-11H2,1-5H3.
What are the key properties of methyl 4-methyl-2-(octan-2-ylamino)pentanoate?
methyl 4-methyl-2-(octan-2-ylamino)pentanoate has a molecular weight of 257.42 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(octan-2-ylamino)pentanoate is sourced from PubChem (CID 43689012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).