3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid

C9H18N2O4 — CID 79478702

IUPAC3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)COCCN
InChIInChI=1S/C9H18N2O4/c1-9(2,5-8(13)14)11-7(12)6-15-4-3-10/h3-6,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyUIYRPJBOLCSHDG-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.67
Rot. Bonds7

About 3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid

3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid (PubChem CID 79478702) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid
PubChem CID79478702
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)COCCN
InChIInChI=1S/C9H18N2O4/c1-9(2,5-8(13)14)11-7(12)6-15-4-3-10/h3-6,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyUIYRPJBOLCSHDG-UHFFFAOYSA-N
XLogP-0.67
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(2-methoxyethoxy)acetyl]amino]-3-methylbutanamide
CID 104579509
2-[[2-(2-aminoethoxy)acetyl]amino]-2-methylpentanoic acid
CID 79473096
3-[(3-amino-3-methylbutanoyl)amino]-3-methylbutanoic acid;hydrochloride
CID 86811663
3-[(2-ethoxyacetyl)amino]-3-methylbutanamide
CID 104579494
N-(1-bromo-2-methylpropan-2-yl)-2-ethoxyacetamide
CID 114308041
3-(3-aminobutanoylamino)-3-methylbutanoic acid
CID 64684104
3-[(4-amino-3-ethoxybutanoyl)amino]-3-methylbutanoic acid
CID 114227468
2-(2-aminoethoxy)-N-ethylacetamide
CID 62343422
2-[[2-(2-aminoethoxy)acetyl]amino]-N-tert-butylpropanamide
CID 112701701
5-[[2-(2-aminoethoxy)acetyl]amino]pentanoic acid
CID 79479657
2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide
CID 175808420
3-(4-aminopentanoylamino)-3-methylbutanoic acid
CID 64683706

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid (CID 79478702) is 3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)COCCN.
What is the InChIKey of 3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is UIYRPJBOLCSHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-9(2,5-8(13)14)11-7(12)6-15-4-3-10/h3-6,10H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid?
3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 218.25 g/mol, XLogP of -0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 79478702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).