(2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid

C13H23NO3S3 — CID 101071287

IUPAC(2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)CCCCC1CCSS1)C(=O)O
InChIInChI=1S/C13H23NO3S3/c1-18-8-7-11(13(16)17)14-12(15)5-3-2-4-10-6-9-19-20-10/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)/t10?,11-/m1/s1
InChIKeyFFMXBKIVHPZABY-RRKGBCIJSA-N
MW337.53 g/mol
LogP3.02
Rot. Bonds10

About (2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 101071287) has the molecular formula C13H23NO3S3 and a molecular weight of 337.53 g/mol. Its IUPAC name is (2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID101071287
Molecular FormulaC13H23NO3S3
Molecular Weight337.53 g/mol
Exact Mass337.08
IUPAC Name(2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)CCCCC1CCSS1)C(=O)O
InChIInChI=1S/C13H23NO3S3/c1-18-8-7-11(13(16)17)14-12(15)5-3-2-4-10-6-9-19-20-10/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)/t10?,11-/m1/s1
InChIKeyFFMXBKIVHPZABY-RRKGBCIJSA-N
XLogP3.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid
CID 130277525
4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid
CID 76762473
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide
CID 75490995
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid
CID 18346210
2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium
CID 156715170
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614
6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid
CID 123793727
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid
CID 130455615
(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid
CID 104906195

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid (CID 101071287) is (2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)CCCCC1CCSS1)C(=O)O.
What is the InChIKey of (2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is FFMXBKIVHPZABY-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H23NO3S3/c1-18-8-7-11(13(16)17)14-12(15)5-3-2-4-10-6-9-19-20-10/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)/t10?,11-/m1/s1.
What are the key properties of (2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 337.53 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 101071287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).