methyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate

C15H19NO4S — CID 155514416

IUPACmethyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate
SMILESC=CCCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C15H19NO4S/c1-3-4-9-21-10-13(15(19)20-2)16-14(18)11-5-7-12(17)8-6-11/h3,5-8,13,17H,1,4,9-10H2,2H3,(H,16,18)/t13-/m0/s1
InChIKeyFTENHHODTCGICE-ZDUSSCGKSA-N
MW309.39 g/mol
LogP1.97
Rot. Bonds8

About methyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate

methyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate (PubChem CID 155514416) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate
PubChem CID155514416
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namemethyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate
SMILESC=CCCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C15H19NO4S/c1-3-4-9-21-10-13(15(19)20-2)16-14(18)11-5-7-12(17)8-6-11/h3,5-8,13,17H,1,4,9-10H2,2H3,(H,16,18)/t13-/m0/s1
InChIKeyFTENHHODTCGICE-ZDUSSCGKSA-N
XLogP1.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate?
The IUPAC name of methyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate (CID 155514416) is methyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate?
The canonical SMILES for methyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate is C=CCCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC.
What is the InChIKey of methyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate?
The InChIKey is FTENHHODTCGICE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-3-4-9-21-10-13(15(19)20-2)16-14(18)11-5-7-12(17)8-6-11/h3,5-8,13,17H,1,4,9-10H2,2H3,(H,16,18)/t13-/m0/s1.
What are the key properties of methyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate?
methyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate has a molecular weight of 309.39 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-but-3-enylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate is sourced from PubChem (CID 155514416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).