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

C11H20N2O4S — CID 154680317

IUPACethyl 5-(2-acetylsulfanylethylamino)-2-amino-5-oxopentanoate
SMILESCCOC(=O)C(N)CCC(=O)NCCSC(C)=O
InChIInChI=1S/C11H20N2O4S/c1-3-17-11(16)9(12)4-5-10(15)13-6-7-18-8(2)14/h9H,3-7,12H2,1-2H3,(H,13,15)
InChIKeyUXYAAMPCQIZLNE-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.05
Rot. Bonds8

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

ethyl 5-(2-acetylsulfanylethylamino)-2-amino-5-oxopentanoate (PubChem CID 154680317) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is ethyl 5-(2-acetylsulfanylethylamino)-2-amino-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(2-acetylsulfanylethylamino)-2-amino-5-oxopentanoate
PubChem CID154680317
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Nameethyl 5-(2-acetylsulfanylethylamino)-2-amino-5-oxopentanoate
SMILESCCOC(=O)C(N)CCC(=O)NCCSC(C)=O
InChIInChI=1S/C11H20N2O4S/c1-3-17-11(16)9(12)4-5-10(15)13-6-7-18-8(2)14/h9H,3-7,12H2,1-2H3,(H,13,15)
InChIKeyUXYAAMPCQIZLNE-UHFFFAOYSA-N
XLogP0.05
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-amino-5-(ethylamino)-5-oxopentanoate
CID 71815737
ethyl 3-acetylsulfanyl-2-aminopropanoate
CID 78146596
(4R)-4-amino-N-propylpentanamide
CID 146234117
(2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide
CID 168852497
ethyl 2-amino-5-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]-5-oxopentanoate
CID 72570963
S-[(3S)-3-aminobutyl] ethanethioate
CID 55285590
4-amino-N-(3-propoxypropyl)pentanamide
CID 82942655
5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate
CID 90027957
ethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate
CID 141459355
decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate
CID 54276996
S-(2-acetamidoethyl) (213C)ethanethioate
CID 46188004
acetylene;diethyl 2-aminopentanedioate;methane
CID 174943147

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-acetylsulfanylethylamino)-2-amino-5-oxopentanoate?
The IUPAC name of ethyl 5-(2-acetylsulfanylethylamino)-2-amino-5-oxopentanoate (CID 154680317) is ethyl 5-(2-acetylsulfanylethylamino)-2-amino-5-oxopentanoate.
What is the SMILES notation for ethyl 5-(2-acetylsulfanylethylamino)-2-amino-5-oxopentanoate?
The canonical SMILES for ethyl 5-(2-acetylsulfanylethylamino)-2-amino-5-oxopentanoate is CCOC(=O)C(N)CCC(=O)NCCSC(C)=O.
What is the InChIKey of ethyl 5-(2-acetylsulfanylethylamino)-2-amino-5-oxopentanoate?
The InChIKey is UXYAAMPCQIZLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-3-17-11(16)9(12)4-5-10(15)13-6-7-18-8(2)14/h9H,3-7,12H2,1-2H3,(H,13,15).
What are the key properties of ethyl 5-(2-acetylsulfanylethylamino)-2-amino-5-oxopentanoate?
ethyl 5-(2-acetylsulfanylethylamino)-2-amino-5-oxopentanoate has a molecular weight of 276.36 g/mol, XLogP of 0.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-acetylsulfanylethylamino)-2-amino-5-oxopentanoate is sourced from PubChem (CID 154680317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).