benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate

C35H36N2O5 — CID 162388015

IUPACbenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H36N2O5/c1-34(2,3)42-33(40)36-30(32(39)41-25-26-16-8-4-9-17-26)24-31(38)37-35(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,30H,24-25H2,1-3H3,(H,36,40)(H,37,38)/t30-/m1/s1
InChIKeyOYQNINWSQIXIKD-SSEXGKCCSA-N
MW564.68 g/mol
LogP6.12
Rot. Bonds10

About benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate

benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate (PubChem CID 162388015) has the molecular formula C35H36N2O5 and a molecular weight of 564.68 g/mol. Its IUPAC name is benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate
PubChem CID162388015
Molecular FormulaC35H36N2O5
Molecular Weight564.68 g/mol
Exact Mass564.26
IUPAC Namebenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H36N2O5/c1-34(2,3)42-33(40)36-30(32(39)41-25-26-16-8-4-9-17-26)24-31(38)37-35(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,30H,24-25H2,1-3H3,(H,36,40)(H,37,38)/t30-/m1/s1
InChIKeyOYQNINWSQIXIKD-SSEXGKCCSA-N
XLogP6.12
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate?
The IUPAC name of benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate (CID 162388015) is benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate.
What is the SMILES notation for benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate?
The canonical SMILES for benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate is CC(C)(C)OC(=O)N[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate?
The InChIKey is OYQNINWSQIXIKD-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H36N2O5/c1-34(2,3)42-33(40)36-30(32(39)41-25-26-16-8-4-9-17-26)24-31(38)37-35(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,30H,24-25H2,1-3H3,(H,36,40)(H,37,38)/t30-/m1/s1.
What are the key properties of benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate?
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate has a molecular weight of 564.68 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate is sourced from PubChem (CID 162388015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).