methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate

C21H35N3O3+2 — CID 8597807

IUPACmethyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2cccc(C)c2)CC1)C(=O)OC
InChIInChI=1S/C21H33N3O3/c1-5-17(3)20(21(26)27-4)22-19(25)15-24-11-9-23(10-12-24)14-18-8-6-7-16(2)13-18/h6-8,13,17,20H,5,9-12,14-15H2,1-4H3,(H,22,25)/p+2/t17-,20+/m0/s1
InChIKeyIQOFEJPKYULLNY-FXAWDEMLSA-P
MW377.53 g/mol
LogP-1.02
Rot. Bonds8

About methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate

methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate (PubChem CID 8597807) has the molecular formula C21H35N3O3+2 and a molecular weight of 377.53 g/mol. Its IUPAC name is methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
PubChem CID8597807
Molecular FormulaC21H35N3O3+2
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Namemethyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2cccc(C)c2)CC1)C(=O)OC
InChIInChI=1S/C21H33N3O3/c1-5-17(3)20(21(26)27-4)22-19(25)15-24-11-9-23(10-12-24)14-18-8-6-7-16(2)13-18/h6-8,13,17,20H,5,9-12,14-15H2,1-4H3,(H,22,25)/p+2/t17-,20+/m0/s1
InChIKeyIQOFEJPKYULLNY-FXAWDEMLSA-P
XLogP-1.02
TPSA64.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl (2S,3R)-2-[[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8997792
methyl (2R,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8917633
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-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8972318
methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8621746
N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
CID 55067991
methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate
CID 8597256
methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate
CID 8692094
1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium
CID 7109033
methyl (2S,3R)-3-methyl-2-[[2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate
CID 8568678
N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130139

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate?
The IUPAC name of methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate (CID 8597807) is methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate?
The canonical SMILES for methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate is CC[C@H](C)[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2cccc(C)c2)CC1)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate?
The InChIKey is IQOFEJPKYULLNY-FXAWDEMLSA-P. The full InChI is InChI=1S/C21H33N3O3/c1-5-17(3)20(21(26)27-4)22-19(25)15-24-11-9-23(10-12-24)14-18-8-6-7-16(2)13-18/h6-8,13,17,20H,5,9-12,14-15H2,1-4H3,(H,22,25)/p+2/t17-,20+/m0/s1.
What are the key properties of methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate?
methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate has a molecular weight of 377.53 g/mol, XLogP of -1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate is sourced from PubChem (CID 8597807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).