benzyl (2S)-3-hydroxy-2-(tritylamino)propanoate

C29H27NO3 — CID 13191984

IUPACbenzyl (2S)-3-hydroxy-2-(tritylamino)propanoate
SMILESO=C(OCc1ccccc1)[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27NO3/c31-21-27(28(32)33-22-23-13-5-1-6-14-23)30-29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27,30-31H,21-22H2/t27-/m0/s1
InChIKeyUQASICASRKDQIM-MHZLTWQESA-N
MW437.54 g/mol
LogP4.67
Rot. Bonds9

About benzyl (2S)-3-hydroxy-2-(tritylamino)propanoate

benzyl (2S)-3-hydroxy-2-(tritylamino)propanoate (PubChem CID 13191984) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is benzyl (2S)-3-hydroxy-2-(tritylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-hydroxy-2-(tritylamino)propanoate
PubChem CID13191984
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Namebenzyl (2S)-3-hydroxy-2-(tritylamino)propanoate
SMILESO=C(OCc1ccccc1)[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27NO3/c31-21-27(28(32)33-22-23-13-5-1-6-14-23)30-29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27,30-31H,21-22H2/t27-/m0/s1
InChIKeyUQASICASRKDQIM-MHZLTWQESA-N
XLogP4.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.67
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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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-hydroxy-2-(tritylamino)propanoate?
The IUPAC name of benzyl (2S)-3-hydroxy-2-(tritylamino)propanoate (CID 13191984) is benzyl (2S)-3-hydroxy-2-(tritylamino)propanoate.
What is the SMILES notation for benzyl (2S)-3-hydroxy-2-(tritylamino)propanoate?
The canonical SMILES for benzyl (2S)-3-hydroxy-2-(tritylamino)propanoate is O=C(OCc1ccccc1)[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S)-3-hydroxy-2-(tritylamino)propanoate?
The InChIKey is UQASICASRKDQIM-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27NO3/c31-21-27(28(32)33-22-23-13-5-1-6-14-23)30-29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27,30-31H,21-22H2/t27-/m0/s1.
What are the key properties of benzyl (2S)-3-hydroxy-2-(tritylamino)propanoate?
benzyl (2S)-3-hydroxy-2-(tritylamino)propanoate has a molecular weight of 437.54 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-hydroxy-2-(tritylamino)propanoate is sourced from PubChem (CID 13191984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).