(2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid

C21H26N4O3 — CID 52901755

IUPAC(2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
SMILESO=C(C[C@H](CN1CCN(c2ccccn2)CC1)C(=O)O)NCc1ccccc1
InChIInChI=1S/C21H26N4O3/c26-20(23-15-17-6-2-1-3-7-17)14-18(21(27)28)16-24-10-12-25(13-11-24)19-8-4-5-9-22-19/h1-9,18H,10-16H2,(H,23,26)(H,27,28)/t18-/m1/s1
InChIKeyCKKHALXATJZLDE-GOSISDBHSA-N
MW382.46 g/mol
LogP1.61
Rot. Bonds8

About (2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid

(2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid (PubChem CID 52901755) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
PubChem CID52901755
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
SMILESO=C(C[C@H](CN1CCN(c2ccccn2)CC1)C(=O)O)NCc1ccccc1
InChIInChI=1S/C21H26N4O3/c26-20(23-15-17-6-2-1-3-7-17)14-18(21(27)28)16-24-10-12-25(13-11-24)19-8-4-5-9-22-19/h1-9,18H,10-16H2,(H,23,26)(H,27,28)/t18-/m1/s1
InChIKeyCKKHALXATJZLDE-GOSISDBHSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid with MolForge

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Related Compounds

(2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 95390459
4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52996743
4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 53370115
3-(4-pyridin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 162665066
N-benzyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 109169442
N-benzyl-2-(4-pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 75391386
N-benzyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-2-carboxamide
CID 109209654
(2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid
CID 119366582
N-[(1-phenylpyrazol-4-yl)methyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 86918805
N-(1,2-diphenylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 17412124
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
N-(2-hydroxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 43509569

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid?
The IUPAC name of (2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid (CID 52901755) is (2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid.
What is the SMILES notation for (2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid?
The canonical SMILES for (2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid is O=C(C[C@H](CN1CCN(c2ccccn2)CC1)C(=O)O)NCc1ccccc1.
What is the InChIKey of (2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid?
The InChIKey is CKKHALXATJZLDE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-20(23-15-17-6-2-1-3-7-17)14-18(21(27)28)16-24-10-12-25(13-11-24)19-8-4-5-9-22-19/h1-9,18H,10-16H2,(H,23,26)(H,27,28)/t18-/m1/s1.
What are the key properties of (2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid?
(2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid has a molecular weight of 382.46 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid is sourced from PubChem (CID 52901755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).