(2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid

C8H14N2O2S — CID 54033241

IUPAC(2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NCCC#N)C(=O)O
InChIInChI=1S/C8H14N2O2S/c1-13-6-3-7(8(11)12)10-5-2-4-9/h7,10H,2-3,5-6H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyLHCHRAHJOLPBDV-ZETCQYMHSA-N
MW202.28 g/mol
LogP0.70
Rot. Bonds7

About (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid

(2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid (PubChem CID 54033241) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid
PubChem CID54033241
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name(2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NCCC#N)C(=O)O
InChIInChI=1S/C8H14N2O2S/c1-13-6-3-7(8(11)12)10-5-2-4-9/h7,10H,2-3,5-6H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyLHCHRAHJOLPBDV-ZETCQYMHSA-N
XLogP0.70
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate
CID 57183267
2-(2-cyanoethylamino)pentanedioic acid
CID 23424376
2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid
CID 62541222
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54988459
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid
CID 175868828
1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid
CID 175569587
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid (CID 54033241) is (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid is CSCC[C@H](NCCC#N)C(=O)O.
What is the InChIKey of (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is LHCHRAHJOLPBDV-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-13-6-3-7(8(11)12)10-5-2-4-9/h7,10H,2-3,5-6H2,1H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid?
(2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 202.28 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 54033241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).