(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid

C40H33N3O4 — CID 71309336

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid
SMILESO=C([15NH][C@@H](Cc1c[15n](C(c2ccccc2)(c2ccccc2)c2ccccc2)c[15n]1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1/i41+1,42+1,43+1
InChIKeyXXMYDXUIZKNHDT-SQMNLGFBSA-N
MW622.70 g/mol
LogP7.26
Rot. Bonds10

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid (PubChem CID 71309336) has the molecular formula C40H33N3O4 and a molecular weight of 622.70 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid
PubChem CID71309336
Molecular FormulaC40H33N3O4
Molecular Weight622.70 g/mol
Exact Mass622.24
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid
SMILESO=C([15NH][C@@H](Cc1c[15n](C(c2ccccc2)(c2ccccc2)c2ccccc2)c[15n]1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1/i41+1,42+1,43+1
InChIKeyXXMYDXUIZKNHDT-SQMNLGFBSA-N
XLogP7.26
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 57.26
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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Related Compounds

3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 75627314
9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
CID 50941954
(2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 146680013
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate
CID 51341491
(2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16663514
(2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 101241931
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid
CID 172529180
9H-fluoren-9-ylmethoxycarbonyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 54301529
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid
CID 155291755
potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid
CID 162457727
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid
CID 68760719
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-2-pyridinyl)propanoic acid
CID 178189514

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid (CID 71309336) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid is O=C([15NH][C@@H](Cc1c[15n](C(c2ccccc2)(c2ccccc2)c2ccccc2)c[15n]1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid?
The InChIKey is XXMYDXUIZKNHDT-SQMNLGFBSA-N. The full InChI is InChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1/i41+1,42+1,43+1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid has a molecular weight of 622.70 g/mol, XLogP of 7.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid is sourced from PubChem (CID 71309336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).