3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid

C11H21NO4S — CID 64915564

IUPAC3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
SMILESCCCCNC(=O)C(C)S(=O)CC(C)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-4-5-6-12-10(13)9(3)17(16)7-8(2)11(14)15/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyJEEGPPDJSBWNSU-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.76
Rot. Bonds8

About 3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid

3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid (PubChem CID 64915564) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
PubChem CID64915564
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
SMILESCCCCNC(=O)C(C)S(=O)CC(C)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-4-5-6-12-10(13)9(3)17(16)7-8(2)11(14)15/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyJEEGPPDJSBWNSU-UHFFFAOYSA-N
XLogP0.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid
CID 60981905
(2S)-2-amino-N-butyl(113C)propanamide
CID 157365112
(2S)-2-amino-N-butylpropan(15N)amide
CID 158456310
2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid
CID 107768730
2-[[1-(butylamino)-1-oxopropan-2-yl]amino]propanoic acid
CID 43467320
(2S)-2-amino-N-butyl-3-methylbutan(15N)amide
CID 158456312
3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
CID 64914560
(2R)-2-[[(2S)-1-(butylamino)-1-oxopropan-2-yl]amino]pentanoic acid
CID 129365438
N-butyl-2-silylpropanamide
CID 123860399
N-butyl-3-[[3-(butylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanamide
CID 87073378
3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid
CID 62853681
butylcarbamic acid
CID 3026651

Frequently Asked Questions

What is the IUPAC name of 3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid?
The IUPAC name of 3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid (CID 64915564) is 3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid is CCCCNC(=O)C(C)S(=O)CC(C)C(=O)O.
What is the InChIKey of 3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid?
The InChIKey is JEEGPPDJSBWNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-4-5-6-12-10(13)9(3)17(16)7-8(2)11(14)15/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid?
3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid has a molecular weight of 263.36 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid is sourced from PubChem (CID 64915564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).