ethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate

C10H20N2O3S — CID 43249311

IUPACethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSCCN
InChIInChI=1S/C10H20N2O3S/c1-2-15-10(14)4-3-6-12-9(13)8-16-7-5-11/h2-8,11H2,1H3,(H,12,13)
InChIKeyXZEAJPWMKFNZJK-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.14
Rot. Bonds9

About ethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate

ethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate (PubChem CID 43249311) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is ethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate
PubChem CID43249311
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Nameethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSCCN
InChIInChI=1S/C10H20N2O3S/c1-2-15-10(14)4-3-6-12-9(13)8-16-7-5-11/h2-8,11H2,1H3,(H,12,13)
InChIKeyXZEAJPWMKFNZJK-UHFFFAOYSA-N
XLogP0.14
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate
CID 22973197
Ethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate
CID 57057666
4-methoxy-N-(2-methylsulfanylethyl)butanamide
CID 59404541
4-methoxy-N-[2-(methoxymethylsulfanyl)ethyl]butanamide
CID 59983897
butyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate
CID 71612272
Ethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate
CID 90463859
(Ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate
CID 91112212
Propyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate
CID 122419376
1-Methylsulfanylethyl 4-(tert-butylamino)butanoate
CID 126656900
Methyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate
CID 129092687

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate (CID 43249311) is ethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSCCN.
What is the InChIKey of ethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate?
The InChIKey is XZEAJPWMKFNZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-2-15-10(14)4-3-6-12-9(13)8-16-7-5-11/h2-8,11H2,1H3,(H,12,13).
What are the key properties of ethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate?
ethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate has a molecular weight of 248.35 g/mol, XLogP of 0.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate is sourced from PubChem (CID 43249311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).