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

C18H19NO4S — CID 155521931

IUPACmethyl (2R)-3-benzylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccc(O)cc1
InChIInChI=1S/C18H19NO4S/c1-23-18(22)16(12-24-11-13-5-3-2-4-6-13)19-17(21)14-7-9-15(20)10-8-14/h2-10,16,20H,11-12H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyKKFPQSSYCFSNGZ-INIZCTEOSA-N
MW345.42 g/mol
LogP2.60
Rot. Bonds7

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

methyl (2R)-3-benzylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate (PubChem CID 155521931) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl (2R)-3-benzylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-benzylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate
PubChem CID155521931
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl (2R)-3-benzylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccc(O)cc1
InChIInChI=1S/C18H19NO4S/c1-23-18(22)16(12-24-11-13-5-3-2-4-6-13)19-17(21)14-7-9-15(20)10-8-14/h2-10,16,20H,11-12H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyKKFPQSSYCFSNGZ-INIZCTEOSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-3-benzylsulfanyl-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-benzylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate?
The IUPAC name of methyl (2R)-3-benzylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate (CID 155521931) is methyl (2R)-3-benzylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-3-benzylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate?
The canonical SMILES for methyl (2R)-3-benzylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate is COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccc(O)cc1.
What is the InChIKey of methyl (2R)-3-benzylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate?
The InChIKey is KKFPQSSYCFSNGZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-23-18(22)16(12-24-11-13-5-3-2-4-6-13)19-17(21)14-7-9-15(20)10-8-14/h2-10,16,20H,11-12H2,1H3,(H,19,21)/t16-/m0/s1.
What are the key properties of methyl (2R)-3-benzylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate?
methyl (2R)-3-benzylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate has a molecular weight of 345.42 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-benzylsulfanyl-2-[(4-hydroxybenzoyl)amino]propanoate is sourced from PubChem (CID 155521931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).