2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid

C11H21NO5S2 — CID 43098573

IUPAC2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
SMILESCC(C)(C)SCC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H21NO5S2/c1-11(2,3)18-7-9(13)12-8(10(14)15)5-6-19(4,16)17/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyVIPSUGALACCKRI-UHFFFAOYSA-N
MW311.43 g/mol
LogP0.52
Rot. Bonds7

About 2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid

2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 43098573) has the molecular formula C11H21NO5S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID43098573
Molecular FormulaC11H21NO5S2
Molecular Weight311.43 g/mol
Exact Mass311.09
IUPAC Name2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
SMILESCC(C)(C)SCC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H21NO5S2/c1-11(2,3)18-7-9(13)12-8(10(14)15)5-6-19(4,16)17/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyVIPSUGALACCKRI-UHFFFAOYSA-N
XLogP0.52
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic 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

(2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820679
2-[(2-tert-butylsulfanylacetyl)amino]butanoic acid
CID 43469570
2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43358799
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid
CID 81076644
4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid
CID 114627170
(2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307462
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid
CID 55121147
(2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid
CID 61144470
4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid
CID 13048615
4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996293

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid (CID 43098573) is 2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid is CC(C)(C)SCC(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is VIPSUGALACCKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S2/c1-11(2,3)18-7-9(13)12-8(10(14)15)5-6-19(4,16)17/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid?
2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 311.43 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43098573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).