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

C12H21N3O5 — CID 63605099

IUPAC2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid
SMILESCC1CN(C(=O)NC(CCC(=O)O)C(=O)O)CCN1C
InChIInChI=1S/C12H21N3O5/c1-8-7-15(6-5-14(8)2)12(20)13-9(11(18)19)3-4-10(16)17/h8-9H,3-7H2,1-2H3,(H,13,20)(H,16,17)(H,18,19)
InChIKeyXQHVOJMXYITPBO-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.35
Rot. Bonds5

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

2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid (PubChem CID 63605099) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid
PubChem CID63605099
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid
SMILESCC1CN(C(=O)NC(CCC(=O)O)C(=O)O)CCN1C
InChIInChI=1S/C12H21N3O5/c1-8-7-15(6-5-14(8)2)12(20)13-9(11(18)19)3-4-10(16)17/h8-9H,3-7H2,1-2H3,(H,13,20)(H,16,17)(H,18,19)
InChIKeyXQHVOJMXYITPBO-UHFFFAOYSA-N
XLogP-0.35
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 114538855
(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 63615523
3-[(3,4-dimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 63605097
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid
CID 61193503
2-[(3-aminopyrrolidine-1-carbonyl)amino]pentanedioic acid
CID 55029823
(2S)-2-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]pentanedioic acid
CID 64695756
(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid
CID 103942887
(2S)-5-amino-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 63615693
(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 107827805
2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid
CID 103536379
(2S)-2-[(2-methylpiperidine-1-carbonyl)amino]pentanedioic acid
CID 61187712
(2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid
CID 104874713

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid?
The IUPAC name of 2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid (CID 63605099) is 2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid is CC1CN(C(=O)NC(CCC(=O)O)C(=O)O)CCN1C.
What is the InChIKey of 2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid?
The InChIKey is XQHVOJMXYITPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-8-7-15(6-5-14(8)2)12(20)13-9(11(18)19)3-4-10(16)17/h8-9H,3-7H2,1-2H3,(H,13,20)(H,16,17)(H,18,19).
What are the key properties of 2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid?
2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid has a molecular weight of 287.32 g/mol, XLogP of -0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 63605099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).