benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate

C35H31NO3 — CID 139081333

IUPACbenzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccc(O)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H31NO3/c37-32-23-21-27(22-24-32)25-33(34(38)39-26-28-13-5-1-6-14-28)36-35(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-24,33,36-37H,25-26H2/t33-/m0/s1
InChIKeyLLBWREKYMHVTLL-XIFFEERXSA-N
MW513.64 g/mol
LogP6.63
Rot. Bonds10

About benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate

benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate (PubChem CID 139081333) has the molecular formula C35H31NO3 and a molecular weight of 513.64 g/mol. Its IUPAC name is benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
PubChem CID139081333
Molecular FormulaC35H31NO3
Molecular Weight513.64 g/mol
Exact Mass513.23
IUPAC Namebenzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccc(O)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H31NO3/c37-32-23-21-27(22-24-32)25-33(34(38)39-26-28-13-5-1-6-14-28)36-35(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-24,33,36-37H,25-26H2/t33-/m0/s1
InChIKeyLLBWREKYMHVTLL-XIFFEERXSA-N
XLogP6.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-3-iodo-2-(tritylamino)propanoate
CID 10530642
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate
CID 10770354
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 99658366
benzyl (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
CID 86346378
[3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium
CID 4052014
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate
CID 101405687
benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate
CID 11114077
(2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid
CID 15725604

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate?
The IUPAC name of benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate (CID 139081333) is benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate.
What is the SMILES notation for benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate?
The canonical SMILES for benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate is O=C(OCc1ccccc1)[C@H](Cc1ccc(O)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate?
The InChIKey is LLBWREKYMHVTLL-XIFFEERXSA-N. The full InChI is InChI=1S/C35H31NO3/c37-32-23-21-27(22-24-32)25-33(34(38)39-26-28-13-5-1-6-14-28)36-35(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-24,33,36-37H,25-26H2/t33-/m0/s1.
What are the key properties of benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate?
benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate has a molecular weight of 513.64 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate is sourced from PubChem (CID 139081333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).