phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate

C17H19NO2S — CID 87373079

IUPACphenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
SMILESCc1ccc(N[C@@H](CCS)C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C17H19NO2S/c1-13-7-9-14(10-8-13)18-16(11-12-21)17(19)20-15-5-3-2-4-6-15/h2-10,16,18,21H,11-12H2,1H3/t16-/m0/s1
InChIKeyAUJZRWKSXJRXDZ-INIZCTEOSA-N
MW301.41 g/mol
LogP3.70
Rot. Bonds6

About phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate

phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate (PubChem CID 87373079) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate.

Molecular Properties

Compound Namephenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
PubChem CID87373079
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Namephenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
SMILESCc1ccc(N[C@@H](CCS)C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C17H19NO2S/c1-13-7-9-14(10-8-13)18-16(11-12-21)17(19)20-15-5-3-2-4-6-15/h2-10,16,18,21H,11-12H2,1H3/t16-/m0/s1
InChIKeyAUJZRWKSXJRXDZ-INIZCTEOSA-N
XLogP3.70
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate 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

2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
CID 87372480
naphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
CID 87372289
bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde
CID 139503130
ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate
CID 67365394
methyl 2-anilinopentanoate
CID 60992581
ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate
CID 167650197
4-anilino-5-ethoxy-5-oxopentanoic acid
CID 70498709
ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
CID 101189884
4-[[1-[[1-(4-carboxyphenoxy)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]benzoic acid
CID 90299808
diethyl 2-anilinopentanedioate
CID 138963632
ethyl (2R)-2-anilinotridecanoate
CID 155931058
phenyl 2-amino-3-sulfanylpropanoate
CID 19387766

Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate?
The IUPAC name of phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate (CID 87373079) is phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate.
What is the SMILES notation for phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate?
The canonical SMILES for phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate is Cc1ccc(N[C@@H](CCS)C(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate?
The InChIKey is AUJZRWKSXJRXDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-13-7-9-14(10-8-13)18-16(11-12-21)17(19)20-15-5-3-2-4-6-15/h2-10,16,18,21H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate?
phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate has a molecular weight of 301.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate is sourced from PubChem (CID 87373079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).