(2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid

C10H18O4S2 — CID 159328914

IUPAC(2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid
SMILESC[C@H](CSSC(C)(C)[C@@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C10H18O4S2/c1-6(8(11)12)5-15-16-10(3,4)7(2)9(13)14/h6-7H,5H2,1-4H3,(H,11,12)(H,13,14)/t6-,7+/m1/s1
InChIKeyNSKHGWBKRJGWJL-RQJHMYQMSA-N
MW266.38 g/mol
LogP2.59
Rot. Bonds7

About (2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid

(2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid (PubChem CID 159328914) has the molecular formula C10H18O4S2 and a molecular weight of 266.38 g/mol. Its IUPAC name is (2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid
PubChem CID159328914
Molecular FormulaC10H18O4S2
Molecular Weight266.38 g/mol
Exact Mass266.06
IUPAC Name(2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid
SMILESC[C@H](CSSC(C)(C)[C@@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C10H18O4S2/c1-6(8(11)12)5-15-16-10(3,4)7(2)9(13)14/h6-7H,5H2,1-4H3,(H,11,12)(H,13,14)/t6-,7+/m1/s1
InChIKeyNSKHGWBKRJGWJL-RQJHMYQMSA-N
XLogP2.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid with MolForge

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Related Compounds

(2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid
CID 122630060
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]-3-methylbutanoic acid
CID 98005352
(2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid
CID 89028800
(2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid
CID 122677561
(2R)-2-methyl-4-oxobutanoic acid
CID 76936806
3-(ethoxymethylsulfanyl)-2-methylpropanoic acid
CID 65364497
(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
CID 88779681
3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid
CID 106721869
2,3,3-trimethyl-4-oxobutanoic acid
CID 88875701
(2R)-4-hydroxy-2,4-dimethylpentanoic acid
CID 168758888
(2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid
CID 90192248
4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one
CID 122647595

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid?
The IUPAC name of (2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid (CID 159328914) is (2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid is C[C@H](CSSC(C)(C)[C@@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid?
The InChIKey is NSKHGWBKRJGWJL-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H18O4S2/c1-6(8(11)12)5-15-16-10(3,4)7(2)9(13)14/h6-7H,5H2,1-4H3,(H,11,12)(H,13,14)/t6-,7+/m1/s1.
What are the key properties of (2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid?
(2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid has a molecular weight of 266.38 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 159328914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).