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

C20H29N3O4 — CID 8597260

IUPACmethyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)C(NC(=O)CN1CCN(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)/t15-,18?/m0/s1
InChIKeyQDYGHOIBKQAITQ-BUSXIPJBSA-N
MW375.47 g/mol
LogP1.15
Rot. Bonds7

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

methyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate (PubChem CID 8597260) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate
PubChem CID8597260
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Namemethyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)C(NC(=O)CN1CCN(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)/t15-,18?/m0/s1
InChIKeyQDYGHOIBKQAITQ-BUSXIPJBSA-N
XLogP1.15
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate
CID 8597256
2-(4-benzoylpiperazin-1-yl)-N-pentan-3-ylacetamide
CID 18082973
methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate
CID 8617314
methyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate
CID 8687063
2-(4-benzoylpiperazin-1-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 9223416
methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate
CID 8872122
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
N-[(2R)-butan-2-yl]-2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetamide
CID 32665716
methyl 2-[[2-(4-hydroxy-4-methylpiperidin-1-yl)acetyl]amino]-3-methylpentanoate
CID 80703334
2-(4-benzoylpiperazin-1-yl)-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 9223336
2-(4-benzoylpiperazin-1-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 9223420
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate (CID 8597260) is methyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate is CC[C@H](C)C(NC(=O)CN1CCN(C(=O)c2ccccc2)CC1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate?
The InChIKey is QDYGHOIBKQAITQ-BUSXIPJBSA-N. 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)/t15-,18?/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate has a molecular weight of 375.47 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8597260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).