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

C12H23N3O4 — CID 114007514

IUPAC4-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid
SMILESCCC1CN(C(=O)NCCC(O)C(=O)O)CCN1C
InChIInChI=1S/C12H23N3O4/c1-3-9-8-15(7-6-14(9)2)12(19)13-5-4-10(16)11(17)18/h9-10,16H,3-8H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyWMURKXDDEITMMQ-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.44
Rot. Bonds5

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

4-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid (PubChem CID 114007514) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid
PubChem CID114007514
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name4-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid
SMILESCCC1CN(C(=O)NCCC(O)C(=O)O)CCN1C
InChIInChI=1S/C12H23N3O4/c1-3-9-8-15(7-6-14(9)2)12(19)13-5-4-10(16)11(17)18/h9-10,16H,3-8H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyWMURKXDDEITMMQ-UHFFFAOYSA-N
XLogP-0.44
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid
CID 107839962
2-hydroxy-4-[(3-propan-2-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 107840959
2-hydroxy-4-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid
CID 107841501
(2S)-2-hydroxy-4-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 107835108
2-hydroxy-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 114007573
(2S)-5-amino-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 63615693
3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114898444
(2S)-2-hydroxy-4-[(4-hydroxypiperidine-1-carbonyl)amino]butanoic acid
CID 107838122
(2S)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]-2-hydroxybutanoic acid
CID 107838542
(2S)-2-hydroxy-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 107840207
(2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63615372
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838571

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid (CID 114007514) is 4-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid is CCC1CN(C(=O)NCCC(O)C(=O)O)CCN1C.
What is the InChIKey of 4-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid?
The InChIKey is WMURKXDDEITMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-3-9-8-15(7-6-14(9)2)12(19)13-5-4-10(16)11(17)18/h9-10,16H,3-8H2,1-2H3,(H,13,19)(H,17,18).
What are the key properties of 4-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid?
4-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 114007514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).