(2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid

C11H21NO8S — CID 99948526

IUPAC(2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](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)/t5-,6+,7-,8+,9+/m0/s1
InChIKeyIJIGIXPOPAELGH-KVEIKIFDSA-N
MW327.36 g/mol
LogP-3.26
Rot. Bonds10

About (2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid (PubChem CID 99948526) has the molecular formula C11H21NO8S and a molecular weight of 327.36 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
PubChem CID99948526
Molecular FormulaC11H21NO8S
Molecular Weight327.36 g/mol
Exact Mass327.10
IUPAC Name(2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](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)/t5-,6+,7-,8+,9+/m0/s1
InChIKeyIJIGIXPOPAELGH-KVEIKIFDSA-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 (2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid with MolForge

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Related Compounds

4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
CID 4231992
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 (2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid (CID 99948526) is (2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid is CSCC[C@H](NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid?
The InChIKey is IJIGIXPOPAELGH-KVEIKIFDSA-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)/t5-,6+,7-,8+,9+/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]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 (2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid is sourced from PubChem (CID 99948526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).