4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid

C48H39N3O6 — CID 10350132

IUPAC4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid
SMILESO=C(N[C@@H](Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C48H39N3O6/c52-45(53)34-26-24-33(25-27-34)30-56-46(54)44(50-47(55)57-31-43-41-22-12-10-20-39(41)40-21-11-13-23-42(40)43)28-38-29-49-32-51(38)48(35-14-4-1-5-15-35,36-16-6-2-7-17-36)37-18-8-3-9-19-37/h1-27,29,32,43-44H,28,30-31H2,(H,50,55)(H,52,53)/t44-/m0/s1
InChIKeyRBYWOBYQMLUEHU-SJARJILFSA-N
MW753.86 g/mol
LogP8.61
Rot. Bonds13

About 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid

4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid (PubChem CID 10350132) has the molecular formula C48H39N3O6 and a molecular weight of 753.86 g/mol. Its IUPAC name is 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid
PubChem CID10350132
Molecular FormulaC48H39N3O6
Molecular Weight753.86 g/mol
Exact Mass753.28
IUPAC Name4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid
SMILESO=C(N[C@@H](Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C48H39N3O6/c52-45(53)34-26-24-33(25-27-34)30-56-46(54)44(50-47(55)57-31-43-41-22-12-10-20-39(41)40-21-11-13-23-42(40)43)28-38-29-49-32-51(38)48(35-14-4-1-5-15-35,36-16-6-2-7-17-36)37-18-8-3-9-19-37/h1-27,29,32,43-44H,28,30-31H2,(H,50,55)(H,52,53)/t44-/m0/s1
InChIKeyRBYWOBYQMLUEHU-SJARJILFSA-N
XLogP8.61
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.86
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid with MolForge

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Related Compounds

phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate
CID 10349172
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 72707919
(4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 177450535
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid
CID 71309336
benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid (CID 10350132) is 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid is O=C(N[C@@H](Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid?
The InChIKey is RBYWOBYQMLUEHU-SJARJILFSA-N. The full InChI is InChI=1S/C48H39N3O6/c52-45(53)34-26-24-33(25-27-34)30-56-46(54)44(50-47(55)57-31-43-41-22-12-10-20-39(41)40-21-11-13-23-42(40)43)28-38-29-49-32-51(38)48(35-14-4-1-5-15-35,36-16-6-2-7-17-36)37-18-8-3-9-19-37/h1-27,29,32,43-44H,28,30-31H2,(H,50,55)(H,52,53)/t44-/m0/s1.
What are the key properties of 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid?
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid has a molecular weight of 753.86 g/mol, XLogP of 8.61, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid is sourced from PubChem (CID 10350132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).