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

C11H21N3O4 — CID 62670111

IUPAC3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)N1CCN(CCO)CC1)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-9(10(16)17)8-12-11(18)14-4-2-13(3-5-14)6-7-15/h9,15H,2-8H2,1H3,(H,12,18)(H,16,17)
InChIKeyQTCJKSDDCUGOSQ-UHFFFAOYSA-N
MW259.31 g/mol
LogP-0.97
Rot. Bonds5

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

3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 62670111) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid
PubChem CID62670111
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)N1CCN(CCO)CC1)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-9(10(16)17)8-12-11(18)14-4-2-13(3-5-14)6-7-15/h9,15H,2-8H2,1H3,(H,12,18)(H,16,17)
InChIKeyQTCJKSDDCUGOSQ-UHFFFAOYSA-N
XLogP-0.97
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 61202561
3-(azocane-1-carbonylamino)-2-methylpropanoic acid
CID 62669756
3-(azepane-1-carbonylamino)-2-methylpropanoic acid
CID 62671321
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid
CID 107877477
4-(2-hydroxyethyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 43501412
3-[(4-hydroxypiperidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 62670284
2-methyl-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]propanoic acid
CID 103500221
(2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid
CID 169025383
2-methyl-3-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]propanoic acid
CID 114538694
3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid
CID 169025319
N-(2-methylpropyl)-4-pentylpiperazine-1-carboxamide
CID 113104066
4-(2-hydroxyethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 108890532

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid (CID 62670111) is 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid is CC(CNC(=O)N1CCN(CCO)CC1)C(=O)O.
What is the InChIKey of 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is QTCJKSDDCUGOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-9(10(16)17)8-12-11(18)14-4-2-13(3-5-14)6-7-15/h9,15H,2-8H2,1H3,(H,12,18)(H,16,17).
What are the key properties of 3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid?
3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 259.31 g/mol, XLogP of -0.97, 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]-2-methylpropanoic acid is sourced from PubChem (CID 62670111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).