(2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid

C27H24N4O2 — CID 57487024

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(/C=C/c2ccc(-c3ccccc3)cc2)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C27H24N4O2/c28-24(26(32)33)16-19-8-13-22(14-9-19)25-17-23(30-27(29)31-25)15-10-18-6-11-21(12-7-18)20-4-2-1-3-5-20/h1-15,17,24H,16,28H2,(H,32,33)(H2,29,30,31)/b15-10+/t24-/m0/s1
InChIKeyPFHWDEGTLGPRKT-RLMNYEENSA-N
MW436.52 g/mol
LogP4.52
Rot. Bonds7

About (2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 57487024) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID57487024
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(/C=C/c2ccc(-c3ccccc3)cc2)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C27H24N4O2/c28-24(26(32)33)16-19-8-13-22(14-9-19)25-17-23(30-27(29)31-25)15-10-18-6-11-21(12-7-18)20-4-2-1-3-5-20/h1-15,17,24H,16,28H2,(H,32,33)(H2,29,30,31)/b15-10+/t24-/m0/s1
InChIKeyPFHWDEGTLGPRKT-RLMNYEENSA-N
XLogP4.52
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
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CID 45486578
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
(2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid
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CID 25174707
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CID 159098025
2-amino-3-(2-phenylquinolin-6-yl)propanoic acid
CID 90896454
(2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
CID 25174708
(2S)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid (CID 57487024) is (2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid is Nc1nc(/C=C/c2ccc(-c3ccccc3)cc2)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is PFHWDEGTLGPRKT-RLMNYEENSA-N. The full InChI is InChI=1S/C27H24N4O2/c28-24(26(32)33)16-19-8-13-22(14-9-19)25-17-23(30-27(29)31-25)15-10-18-6-11-21(12-7-18)20-4-2-1-3-5-20/h1-15,17,24H,16,28H2,(H,32,33)(H2,29,30,31)/b15-10+/t24-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 436.52 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 57487024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).