methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate

C14H19NO2S — CID 66419714

IUPACmethyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate
SMILESCOC(=O)C(N)CCSCC1Cc2ccccc21
InChIInChI=1S/C14H19NO2S/c1-17-14(16)13(15)6-7-18-9-11-8-10-4-2-3-5-12(10)11/h2-5,11,13H,6-9,15H2,1H3
InChIKeyIUSYDHFDBBXZQK-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.95
Rot. Bonds6

About methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate

methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate (PubChem CID 66419714) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate
PubChem CID66419714
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Namemethyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate
SMILESCOC(=O)C(N)CCSCC1Cc2ccccc21
InChIInChI=1S/C14H19NO2S/c1-17-14(16)13(15)6-7-18-9-11-8-10-4-2-3-5-12(10)11/h2-5,11,13H,6-9,15H2,1H3
InChIKeyIUSYDHFDBBXZQK-UHFFFAOYSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)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

methyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate
CID 66365914
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid
CID 66419315
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine
CID 66419915
methyl (2R)-2-amino-3-(2,3-dihydro-1H-inden-1-yl)propanoate;hydrochloride
CID 163202613
methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate
CID 66417921
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanoic acid
CID 106702789
methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate
CID 63033205
(2S)-2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanamide
CID 79024332
4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine
CID 66233726
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
CID 116549000
methyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate
CID 106487946
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methoxy-4-methylpentan-2-amine
CID 103028488

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate?
The IUPAC name of methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate (CID 66419714) is methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate?
The canonical SMILES for methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate is COC(=O)C(N)CCSCC1Cc2ccccc21.
What is the InChIKey of methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate?
The InChIKey is IUSYDHFDBBXZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-17-14(16)13(15)6-7-18-9-11-8-10-4-2-3-5-12(10)11/h2-5,11,13H,6-9,15H2,1H3.
What are the key properties of methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate?
methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate has a molecular weight of 265.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate is sourced from PubChem (CID 66419714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).