methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate

C25H25N3O5 — CID 53494969

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1
InChIInChI=1S/C25H25N3O5/c1-33-25(32)22(16-18-7-9-20(29)10-8-18)28-24(31)21(15-17-5-3-2-4-6-17)27-23(30)19-11-13-26-14-12-19/h2-14,21-22,29H,15-16H2,1H3,(H,27,30)(H,28,31)/t21-,22-/m0/s1
InChIKeyPTWIJBAXQKFKHT-VXKWHMMOSA-N
MW447.49 g/mol
LogP2.03
Rot. Bonds9

About methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate

methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate (PubChem CID 53494969) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate
PubChem CID53494969
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1
InChIInChI=1S/C25H25N3O5/c1-33-25(32)22(16-18-7-9-20(29)10-8-18)28-24(31)21(15-17-5-3-2-4-6-17)27-23(30)19-11-13-26-14-12-19/h2-14,21-22,29H,15-16H2,1H3,(H,27,30)(H,28,31)/t21-,22-/m0/s1
InChIKeyPTWIJBAXQKFKHT-VXKWHMMOSA-N
XLogP2.03
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate (CID 53494969) is methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1.
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate?
The InChIKey is PTWIJBAXQKFKHT-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-33-25(32)22(16-18-7-9-20(29)10-8-18)28-24(31)21(15-17-5-3-2-4-6-17)27-23(30)19-11-13-26-14-12-19/h2-14,21-22,29H,15-16H2,1H3,(H,27,30)(H,28,31)/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate?
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate has a molecular weight of 447.49 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 53494969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).