[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate

C42H35Cl2NO2S — CID 51341078

IUPAC[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate
SMILESCc1ccc(C(OC(=O)[C@@H](N)CSC(c2ccccc2)(c2ccccc2)c2ccccc2Cl)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C42H35Cl2NO2S/c1-30-25-27-32(28-26-30)41(31-15-5-2-6-16-31,35-21-11-13-23-37(35)43)47-40(46)39(45)29-48-42(33-17-7-3-8-18-33,34-19-9-4-10-20-34)36-22-12-14-24-38(36)44/h2-28,39H,29,45H2,1H3/t39-,41?/m0/s1
InChIKeyFDZPHVNNEJGCTO-JFKYFZFSSA-N
MW688.72 g/mol
LogP10.19
Rot. Bonds11

About [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate (PubChem CID 51341078) has the molecular formula C42H35Cl2NO2S and a molecular weight of 688.72 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate
PubChem CID51341078
Molecular FormulaC42H35Cl2NO2S
Molecular Weight688.72 g/mol
Exact Mass687.18
IUPAC Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate
SMILESCc1ccc(C(OC(=O)[C@@H](N)CSC(c2ccccc2)(c2ccccc2)c2ccccc2Cl)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C42H35Cl2NO2S/c1-30-25-27-32(28-26-30)41(31-15-5-2-6-16-31,35-21-11-13-23-37(35)43)47-40(46)39(45)29-48-42(33-17-7-3-8-18-33,34-19-9-4-10-20-34)36-22-12-14-24-38(36)44/h2-28,39H,29,45H2,1H3/t39-,41?/m0/s1
InChIKeyFDZPHVNNEJGCTO-JFKYFZFSSA-N
XLogP10.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.72
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopropanoate
CID 21037585
tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate
CID 153492232
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
tert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
CID 167625481
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate
CID 59409015
(2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine
CID 51341320
[(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate
CID 155745443
tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride
CID 131697882
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate
CID 51341065
1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate
CID 164960010

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate?
The IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate (CID 51341078) is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate.
What is the SMILES notation for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate?
The canonical SMILES for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate is Cc1ccc(C(OC(=O)[C@@H](N)CSC(c2ccccc2)(c2ccccc2)c2ccccc2Cl)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate?
The InChIKey is FDZPHVNNEJGCTO-JFKYFZFSSA-N. The full InChI is InChI=1S/C42H35Cl2NO2S/c1-30-25-27-32(28-26-30)41(31-15-5-2-6-16-31,35-21-11-13-23-37(35)43)47-40(46)39(45)29-48-42(33-17-7-3-8-18-33,34-19-9-4-10-20-34)36-22-12-14-24-38(36)44/h2-28,39H,29,45H2,1H3/t39-,41?/m0/s1.
What are the key properties of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate?
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate has a molecular weight of 688.72 g/mol, XLogP of 10.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate is sourced from PubChem (CID 51341078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).