methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate

C14H18N2O2S — CID 114482426

IUPACmethyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate
SMILESCOC(=O)C(N)CCSCc1ccc(C#N)cc1C
InChIInChI=1S/C14H18N2O2S/c1-10-7-11(8-15)3-4-12(10)9-19-6-5-13(16)14(17)18-2/h3-4,7,13H,5-6,9,16H2,1-2H3
InChIKeyVYWQUCQTABBOMD-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.99
Rot. Bonds6

About methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate

methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate (PubChem CID 114482426) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate
PubChem CID114482426
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Namemethyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate
SMILESCOC(=O)C(N)CCSCc1ccc(C#N)cc1C
InChIInChI=1S/C14H18N2O2S/c1-10-7-11(8-15)3-4-12(10)9-19-6-5-13(16)14(17)18-2/h3-4,7,13H,5-6,9,16H2,1-2H3
InChIKeyVYWQUCQTABBOMD-UHFFFAOYSA-N
XLogP1.99
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate 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

4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile
CID 114484031
4-(ethylsulfanylmethyl)-3-methylbenzonitrile
CID 114483972
2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide
CID 114233666
methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate
CID 171238118
methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate
CID 114381671
methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate
CID 102856056
methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate
CID 79255349
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide
CID 62103015
methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
CID 102668383
methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate
CID 55026326
methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate
CID 63034284
methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate
CID 116851497

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate?
The IUPAC name of methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate (CID 114482426) is methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate is COC(=O)C(N)CCSCc1ccc(C#N)cc1C.
What is the InChIKey of methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate?
The InChIKey is VYWQUCQTABBOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-10-7-11(8-15)3-4-12(10)9-19-6-5-13(16)14(17)18-2/h3-4,7,13H,5-6,9,16H2,1-2H3.
What are the key properties of methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate?
methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate has a molecular weight of 278.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate is sourced from PubChem (CID 114482426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).