3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid

C11H21NO4 — CID 114898712

IUPAC3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C)CC(C)(O)CNC(=O)C(C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-7(2)5-11(4,16)6-12-9(13)8(3)10(14)15/h7-8,16H,5-6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyLENGWMIQRAVCGT-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.62
Rot. Bonds6

About 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid

3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 114898712) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID114898712
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C)CC(C)(O)CNC(=O)C(C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-7(2)5-11(4,16)6-12-9(13)8(3)10(14)15/h7-8,16H,5-6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyLENGWMIQRAVCGT-UHFFFAOYSA-N
XLogP0.62
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-2,4-dimethylpentyl)-2-methylpropanamide
CID 66180454
3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid
CID 106295623
(2R)-2-amino-N-(2-hydroxy-2,4-dimethylpentyl)-4-methylpentanamide
CID 104903660
N-(2-hydroxy-2,4-dimethylpentyl)-2-propylpentanamide
CID 82986949
N-(2-hydroxy-2,4-dimethylpentyl)-2,2-dimethylpropanamide
CID 66180259
2-chloro-N-(2-hydroxy-2,4-dimethylpentyl)-2-phenylacetamide
CID 66173478
2-amino-N-(2-hydroxy-2,4-dimethylpentyl)-3-phenylpropanamide
CID 66174477
3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid
CID 79397406
3-amino-N-(2-hydroxy-2,4-dimethylpentyl)-2-phenylpropanamide
CID 66174479
2-[(2-hydroxy-2,4-dimethylpentyl)amino]acetic acid
CID 66178823
1-amino-N-(2-hydroxy-2,4-dimethylpentyl)cyclopropane-1-carboxamide
CID 66172259
N-(2-hydroxy-2,4-dimethylpentyl)but-2-enamide
CID 77114238

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid (CID 114898712) is 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid is CC(C)CC(C)(O)CNC(=O)C(C)C(=O)O.
What is the InChIKey of 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is LENGWMIQRAVCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-7(2)5-11(4,16)6-12-9(13)8(3)10(14)15/h7-8,16H,5-6H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid?
3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 231.29 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).