2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate

C9H19NO3S — CID 107774143

IUPAC2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate
SMILESCCCCOCCOC(=O)[C@@H](N)CS
InChIInChI=1S/C9H19NO3S/c1-2-3-4-12-5-6-13-9(11)8(10)7-14/h8,14H,2-7,10H2,1H3/t8-/m0/s1
InChIKeyNWUUMPAYUJBAHE-QMMMGPOBSA-N
MW221.32 g/mol
LogP0.60
Rot. Bonds8

About 2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate

2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate (PubChem CID 107774143) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate
PubChem CID107774143
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate
SMILESCCCCOCCOC(=O)[C@@H](N)CS
InChIInChI=1S/C9H19NO3S/c1-2-3-4-12-5-6-13-9(11)8(10)7-14/h8,14H,2-7,10H2,1H3/t8-/m0/s1
InChIKeyNWUUMPAYUJBAHE-QMMMGPOBSA-N
XLogP0.60
TPSA61.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[(2R)-2-amino-3-sulfanylpropanoyl]oxyethoxy]ethoxy]ethyl (2R)-2-amino-3-sulfanylpropanoate
CID 102382707
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2-amino-4-hydroxybutanoate
CID 104563663
2-butoxyethyl (2R)-2-amino-3-methylbutanoate
CID 79009790
ethyl 2-amino-4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 104563527
2-butoxyethyl 3-methyl-2-sulfanylbutanoate
CID 107018535
bis[2-(2-butoxyethoxy)ethyl] oxalate
CID 3521781
butyl (2R)-2-amino-4-sulfanylbutanoate
CID 87067700
bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate
CID 101278845
2-amino-4-[2-(2-butoxyethoxy)ethoxy]butanoic acid
CID 104563512
2-amino-4-(2-butoxyethoxy)butanoic acid
CID 63040016
2-(2-butoxyethoxy)ethyl acetate;2-butoxyethyl acetate
CID 158130160
2-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428192

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate?
The IUPAC name of 2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate (CID 107774143) is 2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate.
What is the SMILES notation for 2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate?
The canonical SMILES for 2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate is CCCCOCCOC(=O)[C@@H](N)CS.
What is the InChIKey of 2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate?
The InChIKey is NWUUMPAYUJBAHE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-2-3-4-12-5-6-13-9(11)8(10)7-14/h8,14H,2-7,10H2,1H3/t8-/m0/s1.
What are the key properties of 2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate?
2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate has a molecular weight of 221.32 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 107774143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).