3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid

C12H23N3O4 — CID 64700072

IUPAC3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C12H23N3O4/c1-12(2,9-10(17)18)13-11(19)15-5-3-14(4-6-15)7-8-16/h16H,3-9H2,1-2H3,(H,13,19)(H,17,18)
InChIKeySVNHDDMLOZZPES-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.44
Rot. Bonds5

About 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid

3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 64700072) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid
PubChem CID64700072
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C12H23N3O4/c1-12(2,9-10(17)18)13-11(19)15-5-3-14(4-6-15)7-8-16/h16H,3-9H2,1-2H3,(H,13,19)(H,17,18)
InChIKeySVNHDDMLOZZPES-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

3-methyl-3-(pyrrolidine-1-carbonylamino)butanoic acid
CID 64700424
3-methyl-3-(piperidine-1-carbonylamino)butanoic acid
CID 64701995
3-methyl-3-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 64700228
3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 64700727
2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 61202561
3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 64701528
N-(4-amino-2-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxamide
CID 106096157
4-(2-hydroxyethyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 43501412
3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 64699564
1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 4739629
2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid
CID 107223998
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol;methyl hydrogen carbonate
CID 67621651

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid (CID 64700072) is 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)N1CCN(CCO)CC1.
What is the InChIKey of 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is SVNHDDMLOZZPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-12(2,9-10(17)18)13-11(19)15-5-3-14(4-6-15)7-8-16/h16H,3-9H2,1-2H3,(H,13,19)(H,17,18).
What are the key properties of 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid?
3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic 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 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 64700072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).