3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid

C24H30N4O5 — CID 175079724

IUPAC3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid
SMILESCOc1ccc([C@@H](C(=O)NCCC(=O)O)C2CCN(C(=O)CCc3ncccn3)CC2)cc1
InChIInChI=1S/C24H30N4O5/c1-33-19-5-3-17(4-6-19)23(24(32)27-14-9-22(30)31)18-10-15-28(16-11-18)21(29)8-7-20-25-12-2-13-26-20/h2-6,12-13,18,23H,7-11,14-16H2,1H3,(H,27,32)(H,30,31)/t23-/m1/s1
InChIKeyHSIHIKKTUWAGKQ-HSZRJFAPSA-N
MW454.53 g/mol
LogP2.03
Rot. Bonds10

About 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid

3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid (PubChem CID 175079724) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid
PubChem CID175079724
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid
SMILESCOc1ccc([C@@H](C(=O)NCCC(=O)O)C2CCN(C(=O)CCc3ncccn3)CC2)cc1
InChIInChI=1S/C24H30N4O5/c1-33-19-5-3-17(4-6-19)23(24(32)27-14-9-22(30)31)18-10-15-28(16-11-18)21(29)8-7-20-25-12-2-13-26-20/h2-6,12-13,18,23H,7-11,14-16H2,1H3,(H,27,32)(H,30,31)/t23-/m1/s1
InChIKeyHSIHIKKTUWAGKQ-HSZRJFAPSA-N
XLogP2.03
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid (CID 175079724) is 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid is COc1ccc([C@@H](C(=O)NCCC(=O)O)C2CCN(C(=O)CCc3ncccn3)CC2)cc1.
What is the InChIKey of 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid?
The InChIKey is HSIHIKKTUWAGKQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-33-19-5-3-17(4-6-19)23(24(32)27-14-9-22(30)31)18-10-15-28(16-11-18)21(29)8-7-20-25-12-2-13-26-20/h2-6,12-13,18,23H,7-11,14-16H2,1H3,(H,27,32)(H,30,31)/t23-/m1/s1.
What are the key properties of 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid?
3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid has a molecular weight of 454.53 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 175079724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).