2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid

C11H21NO3S — CID 105353072

IUPAC2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
SMILESCCCCNC(=O)C(C)SC(CC)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-6-7-12-10(13)8(3)16-9(5-2)11(14)15/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyOAYGLWGXVZDCKS-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.89
Rot. Bonds8

About 2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid

2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid (PubChem CID 105353072) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
PubChem CID105353072
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
SMILESCCCCNC(=O)C(C)SC(CC)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-6-7-12-10(13)8(3)16-9(5-2)11(14)15/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyOAYGLWGXVZDCKS-UHFFFAOYSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 105353151
2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 105353041
(2S)-2-amino-N-butyl(113C)propanamide
CID 157365112
(2S)-2-amino-N-butylpropan(15N)amide
CID 158456310
2-(2-aminoethylsulfanyl)-N-butylpropanamide
CID 43117401
[1-(butylamino)-1-oxopropan-2-yl] ethanedithioate
CID 20760689
2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 82180582
2-[[1-(butylamino)-1-oxopropan-2-yl]amino]propanoic acid
CID 43467320
2-(1-hydroxyethylsulfanyl)butanoic acid
CID 19078222
2-undecylsulfanylbutanoic acid
CID 175534549
N-butyl-2-silylpropanamide
CID 123860399
(2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid
CID 107774820

Frequently Asked Questions

What is the IUPAC name of 2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The IUPAC name of 2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid (CID 105353072) is 2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid is CCCCNC(=O)C(C)SC(CC)C(=O)O.
What is the InChIKey of 2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The InChIKey is OAYGLWGXVZDCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-4-6-7-12-10(13)8(3)16-9(5-2)11(14)15/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 105353072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).