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

C21H24N6O4 — CID 127037453

IUPAC(3S)-3-(4-hydroxyphenyl)-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)c1ccc(O)cc1
InChIInChI=1S/C21H24N6O4/c28-17-8-6-15(7-9-17)18(12-21(30)31)24-20(29)14-27-13-16(25-26-27)4-3-11-23-19-5-1-2-10-22-19/h1-2,5-10,13,18,28H,3-4,11-12,14H2,(H,22,23)(H,24,29)(H,30,31)/t18-/m0/s1
InChIKeyRZPZHTBHOXCBER-SFHVURJKSA-N
MW424.46 g/mol
LogP1.76
Rot. Bonds11

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

(3S)-3-(4-hydroxyphenyl)-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid (PubChem CID 127037453) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is (3S)-3-(4-hydroxyphenyl)-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-hydroxyphenyl)-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid
PubChem CID127037453
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name(3S)-3-(4-hydroxyphenyl)-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)c1ccc(O)cc1
InChIInChI=1S/C21H24N6O4/c28-17-8-6-15(7-9-17)18(12-21(30)31)24-20(29)14-27-13-16(25-26-27)4-3-11-23-19-5-1-2-10-22-19/h1-2,5-10,13,18,28H,3-4,11-12,14H2,(H,22,23)(H,24,29)(H,30,31)/t18-/m0/s1
InChIKeyRZPZHTBHOXCBER-SFHVURJKSA-N
XLogP1.76
TPSA142.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 448487
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N-Undecanoyl-L-Histidyl-L-Phenylalanyl-N-Methyl-N-(2-Pyridin-2-Ylethyl)-L-Tyrosinamide
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N-[(4-Hydroxy-phenyl)-isopropylcarbamoyl-methyl]-N'-pyridin-2-yl-N-o-tolyl-succinamide
CID 651437
N-[(4-Hydroxy-phenyl)-isopropylcarbamoyl-methyl]-N'-pyridin-2-yl-N-m-tolyl-succinamide
CID 655399
Pentanedioic acid [cyclopentylcarbamoyl-(4-hydroxy-phenyl)-methyl]-o-tolyl-amide pyridin-2-ylamide
CID 3197385
7-(4-hydroxyphenyl)-5-methyl-N-(2-pyridinyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4158577
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345945
(2S)-2-(6-butyl-2-(4-(4-hydroxyphenyl)-1H-imidazol-1-yl)pyrimidin-4-ylamino)-N-(3-ethoxypropyl)-4-methylpentanamide
CID 44410909
(3S)-3-phenyl-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid
CID 122396188
(3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxyphenyl)-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(4-hydroxyphenyl)-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid (CID 127037453) is (3S)-3-(4-hydroxyphenyl)-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-hydroxyphenyl)-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-hydroxyphenyl)-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)c1ccc(O)cc1.
What is the InChIKey of (3S)-3-(4-hydroxyphenyl)-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid?
The InChIKey is RZPZHTBHOXCBER-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N6O4/c28-17-8-6-15(7-9-17)18(12-21(30)31)24-20(29)14-27-13-16(25-26-27)4-3-11-23-19-5-1-2-10-22-19/h1-2,5-10,13,18,28H,3-4,11-12,14H2,(H,22,23)(H,24,29)(H,30,31)/t18-/m0/s1.
What are the key properties of (3S)-3-(4-hydroxyphenyl)-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid?
(3S)-3-(4-hydroxyphenyl)-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid has a molecular weight of 424.46 g/mol, XLogP of 1.76, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxyphenyl)-3-[[2-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 127037453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).