3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid

C10H19NO4 — CID 106295623

IUPAC3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCCCC(C)(O)CNC(=O)C(C)C(=O)O
InChIInChI=1S/C10H19NO4/c1-4-5-10(3,15)6-11-8(12)7(2)9(13)14/h7,15H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyWHPGVTOQGTVOTN-UHFFFAOYSA-N
MW217.26 g/mol
LogP0.37
Rot. Bonds6

About 3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid

3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 106295623) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID106295623
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCCCC(C)(O)CNC(=O)C(C)C(=O)O
InChIInChI=1S/C10H19NO4/c1-4-5-10(3,15)6-11-8(12)7(2)9(13)14/h7,15H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyWHPGVTOQGTVOTN-UHFFFAOYSA-N
XLogP0.37
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.37
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

3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid
CID 114898712
N-(2-hydroxy-2-methylpentyl)-2-methyl-3-(methylamino)propanamide
CID 106292285
(2R)-2-amino-N-(2-hydroxy-2-methylpentyl)-4-methylpentanamide
CID 106292244
4-hydroxy-N-(2-hydroxy-2-methylpentyl)pentanamide
CID 106295714
2-[(2-hydroxy-2-methylpentyl)amino]-N-pentan-3-ylpropanamide
CID 106292407
3-amino-N-(2-hydroxy-2-methylpentyl)-4-methylpentanamide
CID 106292069
N-(2-ethyl-2-methylpentyl)-2-methylpropanamide
CID 89177449
2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid
CID 106295621
N-(2-hydroxy-2-propylpentyl)-2-methylpropanamide
CID 111444753
2-amino-N-(2-hydroxy-2-methylpentyl)-3-(4-hydroxyphenyl)propanamide
CID 106292177
2-(aminomethyl)-2-ethyl-N-(2-hydroxy-2-methylpentyl)butanamide
CID 114169342
2-amino-3,3,3-trifluoro-N-(2-hydroxy-2-methylpentyl)-2-methylpropanamide
CID 114169327

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid (CID 106295623) is 3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid is CCCC(C)(O)CNC(=O)C(C)C(=O)O.
What is the InChIKey of 3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is WHPGVTOQGTVOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-4-5-10(3,15)6-11-8(12)7(2)9(13)14/h7,15H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid?
3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 217.26 g/mol, XLogP of 0.37, 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-methylpentyl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 106295623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).