3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid

C52H44N4O2 — CID 130450723

IUPAC3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid
SMILESNc1c(C(CC(=O)O)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H44N4O2/c53-49-46(45(37-48(57)58)38-22-8-1-9-23-38)36-47(55-51(39-24-10-2-11-25-39,40-26-12-3-13-27-40)41-28-14-4-15-29-41)54-50(49)56-52(42-30-16-5-17-31-42,43-32-18-6-19-33-43)44-34-20-7-21-35-44/h1-36,45H,37,53H2,(H,57,58)(H2,54,55,56)
InChIKeyJAADZBBOJPECTA-UHFFFAOYSA-N
MW756.95 g/mol
LogP11.08
Rot. Bonds14

About 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid

3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid (PubChem CID 130450723) has the molecular formula C52H44N4O2 and a molecular weight of 756.95 g/mol. Its IUPAC name is 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid
PubChem CID130450723
Molecular FormulaC52H44N4O2
Molecular Weight756.95 g/mol
Exact Mass756.35
IUPAC Name3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid
SMILESNc1c(C(CC(=O)O)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H44N4O2/c53-49-46(45(37-48(57)58)38-22-8-1-9-23-38)36-47(55-51(39-24-10-2-11-25-39,40-26-12-3-13-27-40)41-28-14-4-15-29-41)54-50(49)56-52(42-30-16-5-17-31-42,43-32-18-6-19-33-43)44-34-20-7-21-35-44/h1-36,45H,37,53H2,(H,57,58)(H2,54,55,56)
InChIKeyJAADZBBOJPECTA-UHFFFAOYSA-N
XLogP11.08
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 511.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[6-(3-Fluoroanilino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 89653514
3-[6-(Tritylamino)-2-pyridinyl]propanoic acid
CID 19429847
2-[[6-(Tritylamino)-2-pyridinyl]methyl]propanedioic acid
CID 67741459
3-[4-Methyl-6-(trityl-amino)-pyridin-2-yl]propionic acid
CID 68461590
Methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate
CID 130450645
(3R)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
CID 130450721
(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid
CID 130450722
3-[3-Amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
CID 130451136
3-[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
CID 130451137
4-[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol
CID 130451141
(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propanoic acid
CID 130451179
Methyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate
CID 130451180

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid?
The IUPAC name of 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid (CID 130450723) is 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid is Nc1c(C(CC(=O)O)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid?
The InChIKey is JAADZBBOJPECTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N4O2/c53-49-46(45(37-48(57)58)38-22-8-1-9-23-38)36-47(55-51(39-24-10-2-11-25-39,40-26-12-3-13-27-40)41-28-14-4-15-29-41)54-50(49)56-52(42-30-16-5-17-31-42,43-32-18-6-19-33-43)44-34-20-7-21-35-44/h1-36,45H,37,53H2,(H,57,58)(H2,54,55,56).
What are the key properties of 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid?
3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid has a molecular weight of 756.95 g/mol, XLogP of 11.08, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid is sourced from PubChem (CID 130450723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).