tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate

C50H49ClN2O5S — CID 153492232

IUPACtert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate
SMILESCc1ccc(C(OC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C50H49ClN2O5S/c1-35-29-31-37(32-30-35)49(36-19-9-5-10-20-36,41-27-17-18-28-42(41)51)58-47(56)44(53-46(55)43(52)33-45(54)57-48(2,3)4)34-59-50(38-21-11-6-12-22-38,39-23-13-7-14-24-39)40-25-15-8-16-26-40/h5-32,43-44H,33-34,52H2,1-4H3,(H,53,55)/t43-,44-,49?/m0/s1
InChIKeyHIAXCKWEEVNPBU-VKVBXYRZSA-N
MW825.47 g/mol
LogP9.75
Rot. Bonds15

About tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate

tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate (PubChem CID 153492232) has the molecular formula C50H49ClN2O5S and a molecular weight of 825.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate
PubChem CID153492232
Molecular FormulaC50H49ClN2O5S
Molecular Weight825.47 g/mol
Exact Mass824.31
IUPAC Nametert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate
SMILESCc1ccc(C(OC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C50H49ClN2O5S/c1-35-29-31-37(32-30-35)49(36-19-9-5-10-20-36,41-27-17-18-28-42(41)51)58-47(56)44(53-46(55)43(52)33-45(54)57-48(2,3)4)34-59-50(38-21-11-6-12-22-38,39-23-13-7-14-24-39)40-25-15-8-16-26-40/h5-32,43-44H,33-34,52H2,1-4H3,(H,53,55)/t43-,44-,49?/m0/s1
InChIKeyHIAXCKWEEVNPBU-VKVBXYRZSA-N
XLogP9.75
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.47
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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] (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
tert-butyl (3S)-4-[[(2R)-1-[(2-chlorophenyl)-(4-cycloheptylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 130425514
tert-butyl (3S)-4-[[(2R)-1-[(2-chlorophenyl)-(4-cycloheptylphenyl)-phenylmethoxy]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 129083121
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane
CID 162076373
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopropanoate
CID 21037585
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 51341278
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide
CID 138708285
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 176765633
ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate
CID 69211675
7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate
CID 158821781

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate (CID 153492232) is tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate is Cc1ccc(C(OC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate?
The InChIKey is HIAXCKWEEVNPBU-VKVBXYRZSA-N. The full InChI is InChI=1S/C50H49ClN2O5S/c1-35-29-31-37(32-30-35)49(36-19-9-5-10-20-36,41-27-17-18-28-42(41)51)58-47(56)44(53-46(55)43(52)33-45(54)57-48(2,3)4)34-59-50(38-21-11-6-12-22-38,39-23-13-7-14-24-39)40-25-15-8-16-26-40/h5-32,43-44H,33-34,52H2,1-4H3,(H,53,55)/t43-,44-,49?/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate?
tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 825.47 g/mol, XLogP of 9.75, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 153492232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).