3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid

C13H25NO4 — CID 103253725

IUPAC3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid
SMILESCC1(C)CCC(O)(CNCC(O)CC(=O)O)CC1
InChIInChI=1S/C13H25NO4/c1-12(2)3-5-13(18,6-4-12)9-14-8-10(15)7-11(16)17/h10,14-15,18H,3-9H2,1-2H3,(H,16,17)
InChIKeyYGPUHUFTQCOOGZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.74
Rot. Bonds6

About 3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid

3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid (PubChem CID 103253725) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid
PubChem CID103253725
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid
SMILESCC1(C)CCC(O)(CNCC(O)CC(=O)O)CC1
InChIInChI=1S/C13H25NO4/c1-12(2)3-5-13(18,6-4-12)9-14-8-10(15)7-11(16)17/h10,14-15,18H,3-9H2,1-2H3,(H,16,17)
InChIKeyYGPUHUFTQCOOGZ-UHFFFAOYSA-N
XLogP0.74
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-dimethyl-1-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]cyclohexan-1-ol
CID 65120554
ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 103253206
3-hydroxy-4-[(1-methylcyclopropyl)amino]butanoic acid
CID 103264023
3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid
CID 65123311
3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile
CID 103367343
2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid
CID 65122370
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid
CID 65121052
3-[(1-hydroxycycloheptyl)methylamino]-2-methylpropanoic acid
CID 65122525
4,4-dimethyl-1-(methylaminomethyl)cycloheptan-1-ol
CID 65087135
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-hydroxybutanoic acid
CID 103251562
1-[(2-ethylhexylamino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 65121102
4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxybutanoic acid
CID 103256634

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid (CID 103253725) is 3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid is CC1(C)CCC(O)(CNCC(O)CC(=O)O)CC1.
What is the InChIKey of 3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid?
The InChIKey is YGPUHUFTQCOOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-12(2)3-5-13(18,6-4-12)9-14-8-10(15)7-11(16)17/h10,14-15,18H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid?
3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid has a molecular weight of 259.35 g/mol, XLogP of 0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid is sourced from PubChem (CID 103253725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).