methyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate

C10H20N2O3S — CID 119320164

IUPACmethyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate
SMILESCCCC(N)C(=O)NCCSCC(=O)OC
InChIInChI=1S/C10H20N2O3S/c1-3-4-8(11)10(14)12-5-6-16-7-9(13)15-2/h8H,3-7,11H2,1-2H3,(H,12,14)
InChIKeyVXZJUHINPYIFCE-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.14
Rot. Bonds8

About methyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate

methyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate (PubChem CID 119320164) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is methyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate
PubChem CID119320164
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Namemethyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate
SMILESCCCC(N)C(=O)NCCSCC(=O)OC
InChIInChI=1S/C10H20N2O3S/c1-3-4-8(11)10(14)12-5-6-16-7-9(13)15-2/h8H,3-7,11H2,1-2H3,(H,12,14)
InChIKeyVXZJUHINPYIFCE-UHFFFAOYSA-N
XLogP0.14
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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

2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]pentanamide
CID 103950544
2-amino-N-propylpentanamide
CID 43649977
(2S)-2-amino-N-(2-hydroxyethyl)pentanamide
CID 89064333
(2R)-2-amino-N-butylpentanamide
CID 82668431
(2S)-2-amino-N-(5-amino-5-oxopentyl)pentanamide
CID 106235890
(2S)-2-amino-N-(5-hydroxypentyl)pentanamide
CID 107571012
2-amino-N-(5-methylhexyl)pentanamide
CID 81433782
(2S)-2-amino-N-(2-ethoxyethyl)pentanamide
CID 107568294
2-amino-N-(2,2-dimethoxyethyl)pentanamide
CID 61274915
ethyl 2-[[(2S)-2-aminopentanoyl]amino]acetate
CID 107568770
(2S)-2-amino-N-(3-methylsulfanylbutyl)pentanamide
CID 107570665
ethyl 4-(2-aminopentanoylamino)butanoate;hydrochloride
CID 119290933

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate (CID 119320164) is methyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate is CCCC(N)C(=O)NCCSCC(=O)OC.
What is the InChIKey of methyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate?
The InChIKey is VXZJUHINPYIFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-3-4-8(11)10(14)12-5-6-16-7-9(13)15-2/h8H,3-7,11H2,1-2H3,(H,12,14).
What are the key properties of methyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate?
methyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate has a molecular weight of 248.35 g/mol, XLogP of 0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate is sourced from PubChem (CID 119320164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).