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

C11H21NO3S — CID 105353041

IUPAC2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
SMILESCCC(SC(C)C(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-6-8(10(14)15)16-7(2)9(13)12-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,13)(H,14,15)
InChIKeyWYFHJCAWAINPNO-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.89
Rot. Bonds5

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

2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid (PubChem CID 105353041) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
PubChem CID105353041
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
SMILESCCC(SC(C)C(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-6-8(10(14)15)16-7(2)9(13)12-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,13)(H,14,15)
InChIKeyWYFHJCAWAINPNO-UHFFFAOYSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

Analyze 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic 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-[3-(2-Fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate
CID 59017158
2-[2-(Tert-butylamino)-2-oxoethyl]sulfanylacetic acid
CID 16787045
3-[3-(2-Fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid
CID 59017159
4-[2-Methyl-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoic acid
CID 118441550
3-(3-Carboxypropanoylsulfanyl)-2-methyl-2-(propanoylamino)propanoic acid
CID 118441634
4-(3-Acetamido-2,3-dimethylbutan-2-yl)sulfanyl-4-oxobutanoic acid
CID 123743802
3-[2-Methyl-2-(propanoylamino)propyl]sulfanyl-3-oxopropanoic acid
CID 129026361
4-(Tert-butylamino)-3-tert-butylsulfanyl-4-oxobutanoic acid
CID 129093413
4-(Tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid
CID 129093573
4-(Tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid
CID 129093574
4-(Tert-butylamino)-2-tert-butylsulfanyl-4-oxobutanoic acid
CID 129093702
3-(Tert-butylamino)-2-(tert-butylsulfanylmethyl)-3-oxopropanoic acid
CID 134583102

Frequently Asked Questions

What is the IUPAC name of 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The IUPAC name of 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid (CID 105353041) is 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid is CCC(SC(C)C(=O)NC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The InChIKey is WYFHJCAWAINPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-6-8(10(14)15)16-7(2)9(13)12-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,13)(H,14,15).
What are the key properties of 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 105353041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).