methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate

C9H16N2O2S — CID 57183267

IUPACmethyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NCCC#N
InChIInChI=1S/C9H16N2O2S/c1-13-9(12)8(4-7-14-2)11-6-3-5-10/h8,11H,3-4,6-7H2,1-2H3/t8-/m0/s1
InChIKeyUBGYGZNVCLHQEQ-QMMMGPOBSA-N
MW216.31 g/mol
LogP0.78
Rot. Bonds7

About methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate

methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate (PubChem CID 57183267) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate
PubChem CID57183267
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Namemethyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NCCC#N
InChIInChI=1S/C9H16N2O2S/c1-13-9(12)8(4-7-14-2)11-6-3-5-10/h8,11H,3-4,6-7H2,1-2H3/t8-/m0/s1
InChIKeyUBGYGZNVCLHQEQ-QMMMGPOBSA-N
XLogP0.78
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid
CID 54033241
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997986
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
methyl (2S)-4-(2-cyanoethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170770663
methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate
CID 15575143
2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid
CID 62541222
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
methyl 2-acetamido-4-cyanobutanoate
CID 88774072
ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate
CID 54890480
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327
4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide
CID 23177233

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate (CID 57183267) is methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NCCC#N.
What is the InChIKey of methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate?
The InChIKey is UBGYGZNVCLHQEQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-13-9(12)8(4-7-14-2)11-6-3-5-10/h8,11H,3-4,6-7H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate?
methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate has a molecular weight of 216.31 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 57183267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).