2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid

C13H23N3O5 — CID 114538855

IUPAC2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid
SMILESCC1CN(C(=O)NC(CCC(=O)O)C(=O)O)CC(C)N1C
InChIInChI=1S/C13H23N3O5/c1-8-6-16(7-9(2)15(8)3)13(21)14-10(12(19)20)4-5-11(17)18/h8-10H,4-7H2,1-3H3,(H,14,21)(H,17,18)(H,19,20)
InChIKeyHSTJOKFLGKZBPG-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.04
Rot. Bonds5

About 2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid

2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid (PubChem CID 114538855) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid
PubChem CID114538855
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid
SMILESCC1CN(C(=O)NC(CCC(=O)O)C(=O)O)CC(C)N1C
InChIInChI=1S/C13H23N3O5/c1-8-6-16(7-9(2)15(8)3)13(21)14-10(12(19)20)4-5-11(17)18/h8-10H,4-7H2,1-3H3,(H,14,21)(H,17,18)(H,19,20)
InChIKeyHSTJOKFLGKZBPG-UHFFFAOYSA-N
XLogP0.04
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 63605099
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 114538840
(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 63615523
2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid
CID 103536379
(2R)-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]propanoic acid
CID 104937472
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid
CID 61193503
(2S)-2-[(2-methylpiperidine-1-carbonyl)amino]pentanedioic acid
CID 61187712
2-methyl-3-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]propanoic acid
CID 114538694
2-[(3-aminopyrrolidine-1-carbonyl)amino]pentanedioic acid
CID 55029823
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]pentanedioic acid
CID 81115043
(2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid
CID 62329876
(2S)-2-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]pentanedioic acid
CID 64695756

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid?
The IUPAC name of 2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid (CID 114538855) is 2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid is CC1CN(C(=O)NC(CCC(=O)O)C(=O)O)CC(C)N1C.
What is the InChIKey of 2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid?
The InChIKey is HSTJOKFLGKZBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-8-6-16(7-9(2)15(8)3)13(21)14-10(12(19)20)4-5-11(17)18/h8-10H,4-7H2,1-3H3,(H,14,21)(H,17,18)(H,19,20).
What are the key properties of 2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid?
2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid has a molecular weight of 301.34 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 114538855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).