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

C11H19NO3S2 — CID 104906428

IUPAC(2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)C1CCCCS1)C(=O)O
InChIInChI=1S/C11H19NO3S2/c1-16-7-5-8(11(14)15)12-10(13)9-4-2-3-6-17-9/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)/t8-,9?/m1/s1
InChIKeyYMBGYAIJCFFBDS-VEDVMXKPSA-N
MW277.41 g/mol
LogP1.59
Rot. Bonds6

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

(2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid (PubChem CID 104906428) has the molecular formula C11H19NO3S2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid
PubChem CID104906428
Molecular FormulaC11H19NO3S2
Molecular Weight277.41 g/mol
Exact Mass277.08
IUPAC Name(2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)C1CCCCS1)C(=O)O
InChIInChI=1S/C11H19NO3S2/c1-16-7-5-8(11(14)15)12-10(13)9-4-2-3-6-17-9/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)/t8-,9?/m1/s1
InChIKeyYMBGYAIJCFFBDS-VEDVMXKPSA-N
XLogP1.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid
CID 104906552
4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid
CID 80593513
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
(2R)-2-(thiolane-2-carbonylamino)hexanedioic acid
CID 107831322
(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-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855478
(2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104906468
(2S)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621967
2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43183375
(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate
CID 71408310
(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61205924

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid (CID 104906428) is (2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid is CSCC[C@@H](NC(=O)C1CCCCS1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid?
The InChIKey is YMBGYAIJCFFBDS-VEDVMXKPSA-N. The full InChI is InChI=1S/C11H19NO3S2/c1-16-7-5-8(11(14)15)12-10(13)9-4-2-3-6-17-9/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)/t8-,9?/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid has a molecular weight of 277.41 g/mol, XLogP of 1.59, 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-(thiane-2-carbonylamino)butanoic acid is sourced from PubChem (CID 104906428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).