(2S)-2-amino-3-[4-[4-amino-6-[(3-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid

C25H24N6O2 — CID 45486494

IUPAC(2S)-2-amino-3-[4-[4-amino-6-[(3-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
SMILESNc1nc(NCc2cccc(-c3ccccc3)c2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C25H24N6O2/c26-21(23(32)33)14-16-9-11-19(12-10-16)22-29-24(27)31-25(30-22)28-15-17-5-4-8-20(13-17)18-6-2-1-3-7-18/h1-13,21H,14-15,26H2,(H,32,33)(H3,27,28,29,30,31)/t21-/m0/s1
InChIKeyQHAGOHIAKZCMTG-NRFANRHFSA-N
MW440.51 g/mol
LogP3.35
Rot. Bonds8

About (2S)-2-amino-3-[4-[4-amino-6-[(3-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[4-amino-6-[(3-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid (PubChem CID 45486494) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-amino-6-[(3-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[4-amino-6-[(3-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
PubChem CID45486494
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name(2S)-2-amino-3-[4-[4-amino-6-[(3-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
SMILESNc1nc(NCc2cccc(-c3ccccc3)c2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C25H24N6O2/c26-21(23(32)33)14-16-9-11-19(12-10-16)22-29-24(27)31-25(30-22)28-15-17-5-4-8-20(13-17)18-6-2-1-3-7-18/h1-13,21H,14-15,26H2,(H,32,33)(H3,27,28,29,30,31)/t21-/m0/s1
InChIKeyQHAGOHIAKZCMTG-NRFANRHFSA-N
XLogP3.35
TPSA140.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[4-amino-6-[(3-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[4-amino-6-[(3-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid (CID 45486494) is (2S)-2-amino-3-[4-[4-amino-6-[(3-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[4-amino-6-[(3-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[4-amino-6-[(3-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid is Nc1nc(NCc2cccc(-c3ccccc3)c2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-amino-3-[4-[4-amino-6-[(3-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The InChIKey is QHAGOHIAKZCMTG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24N6O2/c26-21(23(32)33)14-16-9-11-19(12-10-16)22-29-24(27)31-25(30-22)28-15-17-5-4-8-20(13-17)18-6-2-1-3-7-18/h1-13,21H,14-15,26H2,(H,32,33)(H3,27,28,29,30,31)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[4-amino-6-[(3-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[4-amino-6-[(3-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid has a molecular weight of 440.51 g/mol, XLogP of 3.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[4-amino-6-[(3-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 45486494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).