[(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate

C25H26ClNO2S — CID 155745443

IUPAC[(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate
SMILESCCCc1ccc(C(OC(=O)C(N)CS)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C25H26ClNO2S/c1-2-8-18-13-15-20(16-14-18)25(19-9-4-3-5-10-19,29-24(28)23(27)17-30)21-11-6-7-12-22(21)26/h3-7,9-16,23,30H,2,8,17,27H2,1H3
InChIKeySOHRRIYFJJSCLU-UHFFFAOYSA-N
MW440.01 g/mol
LogP5.38
Rot. Bonds8

About [(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate

[(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate (PubChem CID 155745443) has the molecular formula C25H26ClNO2S and a molecular weight of 440.01 g/mol. Its IUPAC name is [(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate
PubChem CID155745443
Molecular FormulaC25H26ClNO2S
Molecular Weight440.01 g/mol
Exact Mass439.14
IUPAC Name[(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate
SMILESCCCc1ccc(C(OC(=O)C(N)CS)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C25H26ClNO2S/c1-2-8-18-13-15-20(16-14-18)25(19-9-4-3-5-10-19,29-24(28)23(27)17-30)21-11-6-7-12-22(21)26/h3-7,9-16,23,30H,2,8,17,27H2,1H3
InChIKeySOHRRIYFJJSCLU-UHFFFAOYSA-N
XLogP5.38
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.01
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate 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-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopropanoate
CID 21037585
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate
CID 51341078
5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate
CID 51341083
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane
CID 162076373
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 51341091
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate
CID 59409015
[(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate
CID 57465007
1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate
CID 164960010
tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate
CID 153492232
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate
CID 59963061
[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate
CID 175845041
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate
CID 51341065

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate?
The IUPAC name of [(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate (CID 155745443) is [(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate.
What is the SMILES notation for [(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate?
The canonical SMILES for [(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate is CCCc1ccc(C(OC(=O)C(N)CS)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of [(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate?
The InChIKey is SOHRRIYFJJSCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO2S/c1-2-8-18-13-15-20(16-14-18)25(19-9-4-3-5-10-19,29-24(28)23(27)17-30)21-11-6-7-12-22(21)26/h3-7,9-16,23,30H,2,8,17,27H2,1H3.
What are the key properties of [(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate?
[(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate has a molecular weight of 440.01 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 155745443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).