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

C10H19NO4 — CID 107155574

IUPAC3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C)CC(O)CNC(=O)C(C)C(=O)O
InChIInChI=1S/C10H19NO4/c1-6(2)4-8(12)5-11-9(13)7(3)10(14)15/h6-8,12H,4-5H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyQPQGNSMKBHYKRB-UHFFFAOYSA-N
MW217.26 g/mol
LogP0.23
Rot. Bonds6

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

3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 107155574) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID107155574
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C)CC(O)CNC(=O)C(C)C(=O)O
InChIInChI=1S/C10H19NO4/c1-6(2)4-8(12)5-11-9(13)7(3)10(14)15/h6-8,12H,4-5H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyQPQGNSMKBHYKRB-UHFFFAOYSA-N
XLogP0.23
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 ≤ 50.23
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-amino-N-(2-hydroxy-4-methylpentyl)-2-methylbutanamide
CID 103581045
4-hydroxy-N-(2-hydroxy-4-methylpentyl)pentanamide
CID 107159465
2-amino-N-(2-hydroxy-4-methylpentyl)-3,3-dimethylbutanamide
CID 103827723
3-amino-N-(2-hydroxy-4-methylpentyl)-2-methoxypropanamide
CID 106114112
3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid
CID 114898360
6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid
CID 107151219
2-amino-N-(2-hydroxy-4-methylpentyl)-4-methylsulfonylbutanamide
CID 103827722
2-methyl-3-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-3-oxopropanoic acid
CID 114898951
3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114898277
5-[(2-hydroxy-4-methylpentyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 107151222
(2R)-2-amino-N-(2-hydroxybutyl)-4-methylpentanamide
CID 104904032
N-(2-hydroxy-4-methylpentyl)-2-propan-2-ylsulfanylacetamide
CID 103771239

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid (CID 107155574) is 3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid is CC(C)CC(O)CNC(=O)C(C)C(=O)O.
What is the InChIKey of 3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is QPQGNSMKBHYKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-6(2)4-8(12)5-11-9(13)7(3)10(14)15/h6-8,12H,4-5H2,1-3H3,(H,11,13)(H,14,15).
What are the key properties of 3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid?
3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 217.26 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 107155574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).