(2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid

C21H26N4O3 — CID 119366582

IUPAC(2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid
SMILESO=C(CCN1CCN(c2ccccn2)CC1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H26N4O3/c26-20(23-18(21(27)28)16-17-6-2-1-3-7-17)9-11-24-12-14-25(15-13-24)19-8-4-5-10-22-19/h1-8,10,18H,9,11-16H2,(H,23,26)(H,27,28)/t18-/m0/s1
InChIKeyMBMBLKBEBLTPOS-SFHVURJKSA-N
MW382.46 g/mol
LogP1.41
Rot. Bonds8

About (2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid

(2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid (PubChem CID 119366582) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid
PubChem CID119366582
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid
SMILESO=C(CCN1CCN(c2ccccn2)CC1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H26N4O3/c26-20(23-18(21(27)28)16-17-6-2-1-3-7-17)9-11-24-12-14-25(15-13-24)19-8-4-5-10-22-19/h1-8,10,18H,9,11-16H2,(H,23,26)(H,27,28)/t18-/m0/s1
InChIKeyMBMBLKBEBLTPOS-SFHVURJKSA-N
XLogP1.41
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate
CID 8620452
formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid
CID 154906123
N-(1,2-diphenylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 17412124
N-(2-amino-2-phenylethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 119527517
3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
CID 11971564
N-(1-aminohexan-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
CID 119665105
N-(4-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 109030344
N-[cyclohexyl(phenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 71336050
1-(4-benzylpiperidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030337
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
CID 119605702
4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
N-[4-(dimethylamino)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 6259677

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid (CID 119366582) is (2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid is O=C(CCN1CCN(c2ccccn2)CC1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid?
The InChIKey is MBMBLKBEBLTPOS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-20(23-18(21(27)28)16-17-6-2-1-3-7-17)9-11-24-12-14-25(15-13-24)19-8-4-5-10-22-19/h1-8,10,18H,9,11-16H2,(H,23,26)(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid?
(2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid has a molecular weight of 382.46 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 119366582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).