2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid

C11H21NO3S — CID 115730656

IUPAC2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid
SMILESCCCCSC(C)C(=O)N(CC)CC(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-6-7-16-9(3)11(15)12(5-2)8-10(13)14/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyIIAZYIHWOMFHGD-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.84
Rot. Bonds8

About 2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid

2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid (PubChem CID 115730656) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid
PubChem CID115730656
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid
SMILESCCCCSC(C)C(=O)N(CC)CC(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-6-7-16-9(3)11(15)12(5-2)8-10(13)14/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyIIAZYIHWOMFHGD-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-(3-hydroxypropylsulfanyl)propanamide
CID 66128071
2-[2-butylsulfanylpropanoyl(cyclopropyl)amino]acetic acid
CID 119194852
2-[2,3-dimethylpentanoyl(ethyl)amino]acetic acid
CID 120519831
2-[[butyl(ethyl)carbamoyl]-(carboxymethyl)amino]acetic acid
CID 55247073
2-butylsulfanyl-N-methyl-N-phenylpropanamide
CID 78762085
(2S)-2-butylsulfanylpropanoyl chloride
CID 135809761
2-dotriacontylsulfanylpropanoic acid
CID 175148208
2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid
CID 60827913
2-(2-aminopropylsulfanyl)-N,N-diethylpropanamide
CID 66219204
2-[ethyl(pentadecanoyl)amino]acetic acid
CID 139609701
2-[ethyl(hexadecanoyl)amino]acetic acid
CID 86170642
2-[[butan-2-yl(ethyl)carbamoyl]-ethylamino]acetic acid
CID 61198906

Frequently Asked Questions

What is the IUPAC name of 2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid?
The IUPAC name of 2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid (CID 115730656) is 2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid?
The canonical SMILES for 2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid is CCCCSC(C)C(=O)N(CC)CC(=O)O.
What is the InChIKey of 2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid?
The InChIKey is IIAZYIHWOMFHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-4-6-7-16-9(3)11(15)12(5-2)8-10(13)14/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid?
2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid has a molecular weight of 247.36 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid is sourced from PubChem (CID 115730656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).