ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate

C13H24N2O4 — CID 145415933

IUPACethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate
SMILESCCCCCC(=O)NC(CCC(N)=O)C(=O)OCC
InChIInChI=1S/C13H24N2O4/c1-3-5-6-7-12(17)15-10(8-9-11(14)16)13(18)19-4-2/h10H,3-9H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyMHDYDIQSAPKZFS-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.88
Rot. Bonds10

About ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate

ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate (PubChem CID 145415933) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate
PubChem CID145415933
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nameethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate
SMILESCCCCCC(=O)NC(CCC(N)=O)C(=O)OCC
InChIInChI=1S/C13H24N2O4/c1-3-5-6-7-12(17)15-10(8-9-11(14)16)13(18)19-4-2/h10H,3-9H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyMHDYDIQSAPKZFS-UHFFFAOYSA-N
XLogP0.88
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate
CID 174830335
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
5-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 177284964
5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 177284939
CID 175770301
CID 175770301
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate?
The IUPAC name of ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate (CID 145415933) is ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate.
What is the SMILES notation for ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate?
The canonical SMILES for ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate is CCCCCC(=O)NC(CCC(N)=O)C(=O)OCC.
What is the InChIKey of ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate?
The InChIKey is MHDYDIQSAPKZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-3-5-6-7-12(17)15-10(8-9-11(14)16)13(18)19-4-2/h10H,3-9H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate?
ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate has a molecular weight of 272.34 g/mol, XLogP of 0.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate is sourced from PubChem (CID 145415933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).