ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate

C31H34N4O4 — CID 90396073

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H34N4O4/c1-5-38-28(36)26(33-29(37)39-30(2,3)4)21-27-32-22-35(34-27)31(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,22,26H,5,21H2,1-4H3,(H,33,37)
InChIKeyLAZJXICWVSVVAH-UHFFFAOYSA-N
MW526.64 g/mol
LogP5.12
Rot. Bonds9

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate (PubChem CID 90396073) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate
PubChem CID90396073
Molecular FormulaC31H34N4O4
Molecular Weight526.64 g/mol
Exact Mass526.26
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H34N4O4/c1-5-38-28(36)26(33-29(37)39-30(2,3)4)21-27-32-22-35(34-27)31(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,22,26H,5,21H2,1-4H3,(H,33,37)
InChIKeyLAZJXICWVSVVAH-UHFFFAOYSA-N
XLogP5.12
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate with MolForge

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Related Compounds

ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;pyridine-3-carboxylic acid
CID 159816732
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
diethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
CID 175449754
(2S,5S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-(1-tritylimidazol-4-yl)hexanoic acid
CID 168719814
4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68994839
ethyl (2R)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10545741

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate (CID 90396073) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate is CCOC(=O)C(Cc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate?
The InChIKey is LAZJXICWVSVVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-5-38-28(36)26(33-29(37)39-30(2,3)4)21-27-32-22-35(34-27)31(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,22,26H,5,21H2,1-4H3,(H,33,37).
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate has a molecular weight of 526.64 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate is sourced from PubChem (CID 90396073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).