methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate

C18H28N4O3 — CID 8617314

IUPACmethyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)CN1CCN(c2ccccn2)CC1)C(=O)OC
InChIInChI=1S/C18H28N4O3/c1-4-14(2)17(18(24)25-3)20-16(23)13-21-9-11-22(12-10-21)15-7-5-6-8-19-15/h5-8,14,17H,4,9-13H2,1-3H3,(H,20,23)/t14-,17+/m1/s1
InChIKeyVZFKSPSIDNVIKU-PBHICJAKSA-N
MW348.45 g/mol
LogP0.91
Rot. Bonds7

About methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate

methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate (PubChem CID 8617314) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate
PubChem CID8617314
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Namemethyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)CN1CCN(c2ccccn2)CC1)C(=O)OC
InChIInChI=1S/C18H28N4O3/c1-4-14(2)17(18(24)25-3)20-16(23)13-21-9-11-22(12-10-21)15-7-5-6-8-19-15/h5-8,14,17H,4,9-13H2,1-3H3,(H,20,23)/t14-,17+/m1/s1
InChIKeyVZFKSPSIDNVIKU-PBHICJAKSA-N
XLogP0.91
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate with MolForge

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Related Compounds

3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanamide
CID 86910705
N-(1-methoxypropan-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 51199549
methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate
CID 8620452
methyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate
CID 8597260
methyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
CID 6469766
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8546590
N-[(2S,3S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 7613198
N-(2-amino-1-cyclopropylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide;dihydrochloride
CID 119616508
methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate
CID 9347438
N-(3-hydroxy-4-methylpentyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 111540248
N-(3-methoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 5014292
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 71991324

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate?
The IUPAC name of methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate (CID 8617314) is methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate is CC[C@@H](C)[C@H](NC(=O)CN1CCN(c2ccccn2)CC1)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate?
The InChIKey is VZFKSPSIDNVIKU-PBHICJAKSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-4-14(2)17(18(24)25-3)20-16(23)13-21-9-11-22(12-10-21)15-7-5-6-8-19-15/h5-8,14,17H,4,9-13H2,1-3H3,(H,20,23)/t14-,17+/m1/s1.
What are the key properties of methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate?
methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate has a molecular weight of 348.45 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate is sourced from PubChem (CID 8617314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).