(2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid

C7H13NO2S2 — CID 10822225

IUPAC(2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid
SMILESCSC(=S)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C7H13NO2S2/c1-4(2)5(6(9)10)8-7(11)12-3/h4-5H,1-3H3,(H,8,11)(H,9,10)/t5-/m0/s1
InChIKeyKFTFENAPXNJHMW-YFKPBYRVSA-N
MW207.32 g/mol
LogP1.33
Rot. Bonds3

About (2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid

(2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid (PubChem CID 10822225) has the molecular formula C7H13NO2S2 and a molecular weight of 207.32 g/mol. Its IUPAC name is (2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid
PubChem CID10822225
Molecular FormulaC7H13NO2S2
Molecular Weight207.32 g/mol
Exact Mass207.04
IUPAC Name(2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid
SMILESCSC(=S)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C7H13NO2S2/c1-4(2)5(6(9)10)8-7(11)12-3/h4-5H,1-3H3,(H,8,11)(H,9,10)/t5-/m0/s1
InChIKeyKFTFENAPXNJHMW-YFKPBYRVSA-N
XLogP1.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
CID 912958
(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid
CID 122065069
2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 2958090
(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 972243
(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid
CID 14884355
2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 71336736
2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
CID 62232475
3-methyl-2-(methylamino)butanoic acid
CID 4378
(2S)-3-methyl-2-(methylamino)butanoic acid
CID 161459292
(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61183128
3-methyl-2-(prop-2-enoylamino)butanoic acid
CID 3320462
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 6997293

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid (CID 10822225) is (2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid is CSC(=S)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid?
The InChIKey is KFTFENAPXNJHMW-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13NO2S2/c1-4(2)5(6(9)10)8-7(11)12-3/h4-5H,1-3H3,(H,8,11)(H,9,10)/t5-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid?
(2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid has a molecular weight of 207.32 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid is sourced from PubChem (CID 10822225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).