(2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid

C10H17NO3S2 — CID 104906552

IUPAC(2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)C1CCCS1)C(=O)O
InChIInChI=1S/C10H17NO3S2/c1-15-6-4-7(10(13)14)11-9(12)8-3-2-5-16-8/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)/t7-,8?/m1/s1
InChIKeyPADSXDVHHTXKOW-GVHYBUMESA-N
MW263.38 g/mol
LogP1.20
Rot. Bonds6

About (2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid (PubChem CID 104906552) has the molecular formula C10H17NO3S2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid
PubChem CID104906552
Molecular FormulaC10H17NO3S2
Molecular Weight263.38 g/mol
Exact Mass263.06
IUPAC Name(2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)C1CCCS1)C(=O)O
InChIInChI=1S/C10H17NO3S2/c1-15-6-4-7(10(13)14)11-9(12)8-3-2-5-16-8/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)/t7-,8?/m1/s1
InChIKeyPADSXDVHHTXKOW-GVHYBUMESA-N
XLogP1.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid
CID 104906428
(2R)-2-(thiolane-2-carbonylamino)hexanedioic acid
CID 107831322
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid
CID 80593513
4-methylsulfanyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855478
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid
CID 82841057
(2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 110837384
(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate
CID 71408310
(2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909206
(2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104906147
4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid
CID 61158625
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid (CID 104906552) is (2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid is CSCC[C@@H](NC(=O)C1CCCS1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid?
The InChIKey is PADSXDVHHTXKOW-GVHYBUMESA-N. The full InChI is InChI=1S/C10H17NO3S2/c1-15-6-4-7(10(13)14)11-9(12)8-3-2-5-16-8/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)/t7-,8?/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid has a molecular weight of 263.38 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid is sourced from PubChem (CID 104906552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).