ethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate

C13H24N2O3 — CID 143382231

IUPACethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate
SMILESC=CC(C)C(NC(=O)CCCCN)C(=O)OCC
InChIInChI=1S/C13H24N2O3/c1-4-10(3)12(13(17)18-5-2)15-11(16)8-6-7-9-14/h4,10,12H,1,5-9,14H2,2-3H3,(H,15,16)
InChIKeyNXFZWFOMMZBBHS-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.99
Rot. Bonds9

About ethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate

ethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate (PubChem CID 143382231) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is ethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate
PubChem CID143382231
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nameethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate
SMILESC=CC(C)C(NC(=O)CCCCN)C(=O)OCC
InChIInChI=1S/C13H24N2O3/c1-4-10(3)12(13(17)18-5-2)15-11(16)8-6-7-9-14/h4,10,12H,1,5-9,14H2,2-3H3,(H,15,16)
InChIKeyNXFZWFOMMZBBHS-UHFFFAOYSA-N
XLogP0.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate
CID 43707609
ethyl 2-(3-aminopropanoylamino)propanoate
CID 61499067
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
7-amino-N-(3-methylpentan-2-yl)heptanamide
CID 61464292
ethyl 2-(butanoylamino)-3-hydroxybutanoate
CID 89093680
N-(6-aminohexan-2-yl)octanamide
CID 123172105
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
ethyl 2,3-dimethylpent-4-enoate
CID 13254527
7-amino-N-(3-methylbutan-2-yl)heptanamide;hydrochloride
CID 119678384
6-amino-N-[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]hexanamide
CID 163435862
5-amino-N-(4-hydroxybutan-2-yl)pentanamide
CID 83177679

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate?
The IUPAC name of ethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate (CID 143382231) is ethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate.
What is the SMILES notation for ethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate?
The canonical SMILES for ethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate is C=CC(C)C(NC(=O)CCCCN)C(=O)OCC.
What is the InChIKey of ethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate?
The InChIKey is NXFZWFOMMZBBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-10(3)12(13(17)18-5-2)15-11(16)8-6-7-9-14/h4,10,12H,1,5-9,14H2,2-3H3,(H,15,16).
What are the key properties of ethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate?
ethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate has a molecular weight of 256.35 g/mol, XLogP of 0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate is sourced from PubChem (CID 143382231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).