2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid

C10H20N2O4 — CID 106488527

IUPAC2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(CN)(CC(=O)NCCO)C(=O)O
InChIInChI=1S/C10H20N2O4/c1-7(2)10(6-11,9(15)16)5-8(14)12-3-4-13/h7,13H,3-6,11H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyYCFKNIJXBIYQQL-UHFFFAOYSA-N
MW232.28 g/mol
LogP-0.83
Rot. Bonds7

About 2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid

2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 106488527) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID106488527
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(CN)(CC(=O)NCCO)C(=O)O
InChIInChI=1S/C10H20N2O4/c1-7(2)10(6-11,9(15)16)5-8(14)12-3-4-13/h7,13H,3-6,11H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyYCFKNIJXBIYQQL-UHFFFAOYSA-N
XLogP-0.83
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 59180579
2-(aminomethyl)-5,5,5-trifluoro-2-propan-2-ylpentanoic acid
CID 106488526
2-(aminomethyl)-2-propan-2-ylhexanoic acid
CID 106488461
(2R)-2-amino-N-(2-hydroxyethyl)propanamide;2,2,2-trifluoroacetic acid
CID 86677924
3-amino-N-(2-hydroxyethyl)-2-methylpropanamide
CID 54555473
4-(2-aminoethylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302363
2-acetyl-2-amino-N-(2-aminoethyl)-N'-(2-hydroxyethyl)butanediamide
CID 91073523
N,N'-bis(2-hydroxyethyl)-2,2-bis(sulfanyl)butanediamide
CID 87982116
ethane;2-hydroxyethylurea
CID 144763401
2-(aminomethyl)-3-methyl-2-[2-(trifluoromethoxy)ethyl]butanoic acid
CID 106488477
4-(4-hydroxybutylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 106840413
N-(2-aminoethyl)-5-hydroxy-3,3-dimethylpentanamide
CID 57198564

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid (CID 106488527) is 2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(CN)(CC(=O)NCCO)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is YCFKNIJXBIYQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-7(2)10(6-11,9(15)16)5-8(14)12-3-4-13/h7,13H,3-6,11H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid?
2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 232.28 g/mol, XLogP of -0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 106488527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).