(3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid

C21H24N6O3 — CID 122396188

IUPAC(3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Cn1cc(CCCNc2ccccn2)nn1)c1ccccc1
InChIInChI=1S/C21H24N6O3/c28-20(24-18(13-21(29)30)16-7-2-1-3-8-16)15-27-14-17(25-26-27)9-6-12-23-19-10-4-5-11-22-19/h1-5,7-8,10-11,14,18H,6,9,12-13,15H2,(H,22,23)(H,24,28)(H,29,30)/t18-/m0/s1
InChIKeyZLSXCNQSPIRZHD-SFHVURJKSA-N
MW408.46 g/mol
LogP2.05
Rot. Bonds11

About (3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid

(3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid (PubChem CID 122396188) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid
PubChem CID122396188
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name(3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Cn1cc(CCCNc2ccccn2)nn1)c1ccccc1
InChIInChI=1S/C21H24N6O3/c28-20(24-18(13-21(29)30)16-7-2-1-3-8-16)15-27-14-17(25-26-27)9-6-12-23-19-10-4-5-11-22-19/h1-5,7-8,10-11,14,18H,6,9,12-13,15H2,(H,22,23)(H,24,28)(H,29,30)/t18-/m0/s1
InChIKeyZLSXCNQSPIRZHD-SFHVURJKSA-N
XLogP2.05
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid (CID 122396188) is (3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)Cn1cc(CCCNc2ccccn2)nn1)c1ccccc1.
What is the InChIKey of (3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid?
The InChIKey is ZLSXCNQSPIRZHD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N6O3/c28-20(24-18(13-21(29)30)16-7-2-1-3-8-16)15-27-14-17(25-26-27)9-6-12-23-19-10-4-5-11-22-19/h1-5,7-8,10-11,14,18H,6,9,12-13,15H2,(H,22,23)(H,24,28)(H,29,30)/t18-/m0/s1.
What are the key properties of (3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid?
(3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid has a molecular weight of 408.46 g/mol, XLogP of 2.05, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 122396188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).