4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid

C13H25N3O3 — CID 80540967

IUPAC4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid
SMILESCCN1CCN(C(=O)NCCC(C)C(=O)O)CC1C
InChIInChI=1S/C13H25N3O3/c1-4-15-7-8-16(9-11(15)3)13(19)14-6-5-10(2)12(17)18/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyTVEUGARWFNVKMZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.83
Rot. Bonds5

About 4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid

4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 80540967) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid
PubChem CID80540967
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid
SMILESCCN1CCN(C(=O)NCCC(C)C(=O)O)CC1C
InChIInChI=1S/C13H25N3O3/c1-4-15-7-8-16(9-11(15)3)13(19)14-6-5-10(2)12(17)18/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyTVEUGARWFNVKMZ-UHFFFAOYSA-N
XLogP0.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid
CID 107839962
2-[[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]methyl]pentanoic acid
CID 65226566
3-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid
CID 106110182
(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 107827805
(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 63615523
4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 114679498
(2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910317
4-[(4-hydroxypiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540824
4-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80541063
4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid
CID 80541126
5-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]hexanoic acid
CID 82848014
2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 82863781

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid (CID 80540967) is 4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid is CCN1CCN(C(=O)NCCC(C)C(=O)O)CC1C.
What is the InChIKey of 4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is TVEUGARWFNVKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-4-15-7-8-16(9-11(15)3)13(19)14-6-5-10(2)12(17)18/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid?
4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80540967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).