4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid

C11H21NO8S — CID 4231992

IUPAC4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
SMILESCSCCC(NC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O
InChIInChI=1S/C11H21NO8S/c1-21-3-2-5(11(19)20)12-10(18)9(17)8(16)7(15)6(14)4-13/h5-9,13-17H,2-4H2,1H3,(H,12,18)(H,19,20)
InChIKeyIJIGIXPOPAELGH-UHFFFAOYSA-N
MW327.36 g/mol
LogP-3.26
Rot. Bonds10

About 4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid

4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid (PubChem CID 4231992) has the molecular formula C11H21NO8S and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
PubChem CID4231992
Molecular FormulaC11H21NO8S
Molecular Weight327.36 g/mol
Exact Mass327.10
IUPAC Name4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
SMILESCSCCC(NC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O
InChIInChI=1S/C11H21NO8S/c1-21-3-2-5(11(19)20)12-10(18)9(17)8(16)7(15)6(14)4-13/h5-9,13-17H,2-4H2,1H3,(H,12,18)(H,19,20)
InChIKeyIJIGIXPOPAELGH-UHFFFAOYSA-N
XLogP-3.26
TPSA167.55 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.36
LogP ≤ 5-3.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic 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

(2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
CID 99948526
4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid
CID 3893142
2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid
CID 90477669
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367
(2R)-2-[(2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 103513482
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-3-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
CID 51056110
4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid
CID 82984187
(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 61151608

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid (CID 4231992) is 4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid is CSCCC(NC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid?
The InChIKey is IJIGIXPOPAELGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO8S/c1-21-3-2-5(11(19)20)12-10(18)9(17)8(16)7(15)6(14)4-13/h5-9,13-17H,2-4H2,1H3,(H,12,18)(H,19,20).
What are the key properties of 4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid?
4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid has a molecular weight of 327.36 g/mol, XLogP of -3.26, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid is sourced from PubChem (CID 4231992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).