methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate

C20H30N3O4+ — CID 8597256

IUPACmethyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)C[NH+]1CCN(C(=O)c2ccccc2)CC1)C(=O)OC
InChIInChI=1S/C20H29N3O4/c1-4-15(2)18(20(26)27-3)21-17(24)14-22-10-12-23(13-11-22)19(25)16-8-6-5-7-9-16/h5-9,15,18H,4,10-14H2,1-3H3,(H,21,24)/p+1/t15-,18+/m1/s1
InChIKeyQDYGHOIBKQAITQ-QAPCUYQASA-O
MW376.48 g/mol
LogP-0.27
Rot. Bonds7

About methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate

methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate (PubChem CID 8597256) has the molecular formula C20H30N3O4+ and a molecular weight of 376.48 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate
PubChem CID8597256
Molecular FormulaC20H30N3O4+
Molecular Weight376.48 g/mol
Exact Mass376.22
IUPAC Namemethyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)C[NH+]1CCN(C(=O)c2ccccc2)CC1)C(=O)OC
InChIInChI=1S/C20H29N3O4/c1-4-15(2)18(20(26)27-3)21-17(24)14-22-10-12-23(13-11-22)19(25)16-8-6-5-7-9-16/h5-9,15,18H,4,10-14H2,1-3H3,(H,21,24)/p+1/t15-,18+/m1/s1
InChIKeyQDYGHOIBKQAITQ-QAPCUYQASA-O
XLogP-0.27
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 9223695
methyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate
CID 8597260
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 9223397
(2S)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-N-ethylpropanamide
CID 8597347
methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate
CID 8692094
methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8621746
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 8597391
methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8917626
methyl (2R,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8917633
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9223403
methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8597807
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate (CID 8597256) is methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)C[NH+]1CCN(C(=O)c2ccccc2)CC1)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate?
The InChIKey is QDYGHOIBKQAITQ-QAPCUYQASA-O. The full InChI is InChI=1S/C20H29N3O4/c1-4-15(2)18(20(26)27-3)21-17(24)14-22-10-12-23(13-11-22)19(25)16-8-6-5-7-9-16/h5-9,15,18H,4,10-14H2,1-3H3,(H,21,24)/p+1/t15-,18+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate?
methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate has a molecular weight of 376.48 g/mol, XLogP of -0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8597256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).