3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid

C11H21NO4S — CID 66113496

IUPAC3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid
SMILESCC(C)CNC(=O)C(C)S(=O)C(C)CC(=O)O
InChIInChI=1S/C11H21NO4S/c1-7(2)6-12-11(15)9(4)17(16)8(3)5-10(13)14/h7-9H,5-6H2,1-4H3,(H,12,15)(H,13,14)
InChIKeyRBYDETSTVRIUGF-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.76
Rot. Bonds7

About 3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid

3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid (PubChem CID 66113496) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid.

Molecular Properties

Compound Name3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid
PubChem CID66113496
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid
SMILESCC(C)CNC(=O)C(C)S(=O)C(C)CC(=O)O
InChIInChI=1S/C11H21NO4S/c1-7(2)6-12-11(15)9(4)17(16)8(3)5-10(13)14/h7-9H,5-6H2,1-4H3,(H,12,15)(H,13,14)
InChIKeyRBYDETSTVRIUGF-UHFFFAOYSA-N
XLogP0.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

Analyze 3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic 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-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 58719925
3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid
CID 66115059
2-amino-3-methyl-N-(2-methylpropyl)butanamide
CID 19602466
2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
CID 64929959
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide
CID 86589155
2-amino-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 76892696
2-(3-methylbutan-2-ylamino)-N-(2-methylpropyl)propanamide
CID 43087775
2-(methylcarbamoylamino)-N-(2-methylpropyl)propanamide
CID 116657715
3-methylbutanoic acid
CID 20849036
1,4-dimethylpiperazine;2-methyl-N-(2-methylpropyl)propanamide
CID 163271677

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid?
The IUPAC name of 3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid (CID 66113496) is 3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid.
What is the SMILES notation for 3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid?
The canonical SMILES for 3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid is CC(C)CNC(=O)C(C)S(=O)C(C)CC(=O)O.
What is the InChIKey of 3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid?
The InChIKey is RBYDETSTVRIUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-7(2)6-12-11(15)9(4)17(16)8(3)5-10(13)14/h7-9H,5-6H2,1-4H3,(H,12,15)(H,13,14).
What are the key properties of 3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid?
3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid has a molecular weight of 263.36 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid is sourced from PubChem (CID 66113496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).