1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate

C31H28N4O4 — CID 10929407

IUPAC1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate
SMILESCOC(=O)CC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)On1nnc2ccccc21
InChIInChI=1S/C31H28N4O4/c1-38-29(36)22-21-27(30(37)39-35-28-20-12-11-19-26(28)33-34-35)32-31(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-20,27,32H,21-22H2,1H3/t27-/m0/s1
InChIKeyBLOWESHTWZWTNH-MHZLTWQESA-N
MW520.59 g/mol
LogP4.29
Rot. Bonds10

About 1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate

1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate (PubChem CID 10929407) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is 1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate.

Molecular Properties

Compound Name1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate
PubChem CID10929407
Molecular FormulaC31H28N4O4
Molecular Weight520.59 g/mol
Exact Mass520.21
IUPAC Name1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate
SMILESCOC(=O)CC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)On1nnc2ccccc21
InChIInChI=1S/C31H28N4O4/c1-38-29(36)22-21-27(30(37)39-35-28-20-12-11-19-26(28)33-34-35)32-31(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-20,27,32H,21-22H2,1H3/t27-/m0/s1
InChIKeyBLOWESHTWZWTNH-MHZLTWQESA-N
XLogP4.29
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate?
The IUPAC name of 1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate (CID 10929407) is 1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate.
What is the SMILES notation for 1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate?
The canonical SMILES for 1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate is COC(=O)CC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)On1nnc2ccccc21.
What is the InChIKey of 1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate?
The InChIKey is BLOWESHTWZWTNH-MHZLTWQESA-N. The full InChI is InChI=1S/C31H28N4O4/c1-38-29(36)22-21-27(30(37)39-35-28-20-12-11-19-26(28)33-34-35)32-31(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-20,27,32H,21-22H2,1H3/t27-/m0/s1.
What are the key properties of 1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate?
1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate has a molecular weight of 520.59 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate is sourced from PubChem (CID 10929407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).