ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate

C12H25NO3S — CID 107703926

IUPACethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate
SMILESCCOC(=O)C(N)CCSCCCCCCO
InChIInChI=1S/C12H25NO3S/c1-2-16-12(15)11(13)7-10-17-9-6-4-3-5-8-14/h11,14H,2-10,13H2,1H3
InChIKeyAKTFMGOOWKBPSZ-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.55
Rot. Bonds11

About ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate

ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate (PubChem CID 107703926) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate
PubChem CID107703926
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Nameethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate
SMILESCCOC(=O)C(N)CCSCCCCCCO
InChIInChI=1S/C12H25NO3S/c1-2-16-12(15)11(13)7-10-17-9-6-4-3-5-8-14/h11,14H,2-10,13H2,1H3
InChIKeyAKTFMGOOWKBPSZ-UHFFFAOYSA-N
XLogP1.55
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate?
The IUPAC name of ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate (CID 107703926) is ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate?
The canonical SMILES for ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate is CCOC(=O)C(N)CCSCCCCCCO.
What is the InChIKey of ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate?
The InChIKey is AKTFMGOOWKBPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-2-16-12(15)11(13)7-10-17-9-6-4-3-5-8-14/h11,14H,2-10,13H2,1H3.
What are the key properties of ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate?
ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate has a molecular weight of 263.40 g/mol, XLogP of 1.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate is sourced from PubChem (CID 107703926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).