6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid

C12H23NO4 — CID 107151219

IUPAC6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid
SMILESCC(C)CC(O)CNC(=O)CCCCC(=O)O
InChIInChI=1S/C12H23NO4/c1-9(2)7-10(14)8-13-11(15)5-3-4-6-12(16)17/h9-10,14H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyGWOYNCWYGIMJRI-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.15
Rot. Bonds9

About 6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid

6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid (PubChem CID 107151219) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid
PubChem CID107151219
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid
SMILESCC(C)CC(O)CNC(=O)CCCCC(=O)O
InChIInChI=1S/C12H23NO4/c1-9(2)7-10(14)8-13-11(15)5-3-4-6-12(16)17/h9-10,14H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyGWOYNCWYGIMJRI-UHFFFAOYSA-N
XLogP1.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-(2-hydroxy-4-methylpentyl)pentanamide
CID 107159465
N-(2-hydroxy-4-methylpentyl)-4-pyrrol-1-ylbutanamide
CID 109409829
5-[(2-hydroxy-4-methylpentyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 107151222
6-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-6-oxohexanoic acid
CID 107214923
6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid
CID 63980810
N-[3-[(2-hydroxy-4-methylpentyl)amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 103771590
4-(decanoylamino)-3-hydroxybutanoic acid
CID 23163718
N-(2-hydroxy-4-methylpentyl)-2-propan-2-ylsulfanylacetamide
CID 103771239
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458
ethane-1,1-diol;hexanedioic acid
CID 160553867
3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid
CID 107155574
N-(2-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103770915

Frequently Asked Questions

What is the IUPAC name of 6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid (CID 107151219) is 6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid is CC(C)CC(O)CNC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid?
The InChIKey is GWOYNCWYGIMJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-9(2)7-10(14)8-13-11(15)5-3-4-6-12(16)17/h9-10,14H,3-8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid?
6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.15, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 107151219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).