4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid

C13H25N3O4 — CID 63615061

IUPAC4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid
SMILESCOCCC(NC(=O)N1CCN(C)C(C)(C)C1)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-13(2)9-16(7-6-15(13)3)12(19)14-10(11(17)18)5-8-20-4/h10H,5-9H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyOTLCIQVKQYVMPF-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.21
Rot. Bonds5

About 4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid

4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid (PubChem CID 63615061) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid
PubChem CID63615061
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid
SMILESCOCCC(NC(=O)N1CCN(C)C(C)(C)C1)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-13(2)9-16(7-6-15(13)3)12(19)14-10(11(17)18)5-8-20-4/h10H,5-9H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyOTLCIQVKQYVMPF-UHFFFAOYSA-N
XLogP0.21
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid
CID 78946628
4-methoxy-2-(thiomorpholine-4-carbonylamino)butanoic acid
CID 62480080
4-methoxy-2-(piperazine-1-carbonylamino)butanoic acid
CID 62480436
(2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid
CID 63614221
4-methoxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62777483
3,3,4-trimethyl-N-propan-2-ylpiperazine-1-carboxamide
CID 116656011
2-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]-4-methoxybutanoic acid
CID 106836809
2-(azepane-1-carbonylamino)-5-methoxypentanoic acid
CID 81076676
(2R)-2-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107828378
2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid
CID 81086424
4-methoxy-2-[(3-methoxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 102962656
(2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825523

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid (CID 63615061) is 4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid is COCCC(NC(=O)N1CCN(C)C(C)(C)C1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid?
The InChIKey is OTLCIQVKQYVMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-13(2)9-16(7-6-15(13)3)12(19)14-10(11(17)18)5-8-20-4/h10H,5-9H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid?
4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 63615061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).