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

C12H21NO3S — CID 119194852

IUPAC2-[2-butylsulfanylpropanoyl(cyclopropyl)amino]acetic acid
SMILESCCCCSC(C)C(=O)N(CC(=O)O)C1CC1
InChIInChI=1S/C12H21NO3S/c1-3-4-7-17-9(2)12(16)13(8-11(14)15)10-5-6-10/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyOLVYRQGJRUYMIG-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.98
Rot. Bonds8

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

2-[2-butylsulfanylpropanoyl(cyclopropyl)amino]acetic acid (PubChem CID 119194852) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[2-butylsulfanylpropanoyl(cyclopropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-butylsulfanylpropanoyl(cyclopropyl)amino]acetic acid
PubChem CID119194852
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-[2-butylsulfanylpropanoyl(cyclopropyl)amino]acetic acid
SMILESCCCCSC(C)C(=O)N(CC(=O)O)C1CC1
InChIInChI=1S/C12H21NO3S/c1-3-4-7-17-9(2)12(16)13(8-11(14)15)10-5-6-10/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyOLVYRQGJRUYMIG-UHFFFAOYSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.98
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

2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid
CID 115730656
2-butylsulfanyl-N-propyl-N-pyrrolidin-3-ylpropanamide
CID 119530954
2-butylsulfanyl-N-propyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119530953
2-[cyclopropyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid
CID 75428964
2-[[butyl(ethyl)carbamoyl]-cyclopropylamino]acetic acid
CID 54978335
2-[cyclopropyl-[ethyl(propan-2-yl)carbamoyl]amino]acetic acid
CID 61195638
2-[cyclopropyl(nonanoyl)amino]acetic acid
CID 54945844
2-[[(2R)-2-aminopropanoyl]-cyclopentylamino]acetic acid
CID 78973399
2-[[(2S)-2-aminopropanoyl]-cyclohexylamino]acetic acid
CID 13089672
2-butylsulfanyl-N-methyl-N-phenylpropanamide
CID 78762085
2-[[(2R)-2-amino-3-methylbutanoyl]-cyclopentylamino]acetic acid
CID 79012295
(2S)-2-butylsulfanylpropanoyl chloride
CID 135809761

Frequently Asked Questions

What is the IUPAC name of 2-[2-butylsulfanylpropanoyl(cyclopropyl)amino]acetic acid?
The IUPAC name of 2-[2-butylsulfanylpropanoyl(cyclopropyl)amino]acetic acid (CID 119194852) is 2-[2-butylsulfanylpropanoyl(cyclopropyl)amino]acetic acid.
What is the SMILES notation for 2-[2-butylsulfanylpropanoyl(cyclopropyl)amino]acetic acid?
The canonical SMILES for 2-[2-butylsulfanylpropanoyl(cyclopropyl)amino]acetic acid is CCCCSC(C)C(=O)N(CC(=O)O)C1CC1.
What is the InChIKey of 2-[2-butylsulfanylpropanoyl(cyclopropyl)amino]acetic acid?
The InChIKey is OLVYRQGJRUYMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-3-4-7-17-9(2)12(16)13(8-11(14)15)10-5-6-10/h9-10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-butylsulfanylpropanoyl(cyclopropyl)amino]acetic acid?
2-[2-butylsulfanylpropanoyl(cyclopropyl)amino]acetic acid has a molecular weight of 259.37 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butylsulfanylpropanoyl(cyclopropyl)amino]acetic acid is sourced from PubChem (CID 119194852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).