(2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid

C22H28N4O3 — CID 23992745

IUPAC(2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1cccc(CN2CCN(c3ccccn3)CC2)c1)C(=O)O
InChIInChI=1S/C22H28N4O3/c1-16(2)20(22(28)29)24-21(27)18-7-5-6-17(14-18)15-25-10-12-26(13-11-25)19-8-3-4-9-23-19/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,24,27)(H,28,29)/t20-/m0/s1
InChIKeyVDLRWXLGMSFIGT-FQEVSTJZSA-N
MW396.49 g/mol
LogP2.24
Rot. Bonds7

About (2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid

(2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid (PubChem CID 23992745) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
PubChem CID23992745
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1cccc(CN2CCN(c3ccccn3)CC2)c1)C(=O)O
InChIInChI=1S/C22H28N4O3/c1-16(2)20(22(28)29)24-21(27)18-7-5-6-17(14-18)15-25-10-12-26(13-11-25)19-8-3-4-9-23-19/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,24,27)(H,28,29)/t20-/m0/s1
InChIKeyVDLRWXLGMSFIGT-FQEVSTJZSA-N
XLogP2.24
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 23851243
3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 86968837
(2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid
CID 92929044
3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 95100216
(2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 23963976
N-[(2S,3S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 7613198
2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid
CID 82043303
(2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
CID 119359444
methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate
CID 8620452
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide
CID 70035935
3-[[4-(3,3-diphenylpropyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 90761877
(2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid
CID 119366582

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid (CID 23992745) is (2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)c1cccc(CN2CCN(c3ccccn3)CC2)c1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid?
The InChIKey is VDLRWXLGMSFIGT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16(2)20(22(28)29)24-21(27)18-7-5-6-17(14-18)15-25-10-12-26(13-11-25)19-8-3-4-9-23-19/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,24,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid has a molecular weight of 396.49 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 23992745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).