methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate

C13H27NO3 — CID 106147126

IUPACmethyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCC(C)(C)CCCO
InChIInChI=1S/C13H27NO3/c1-10(12(16)17-5)11(2)14-9-13(3,4)7-6-8-15/h10-11,14-15H,6-9H2,1-5H3
InChIKeyCYZNXKPSJUHGDM-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.57
Rot. Bonds8

About methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate

methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate (PubChem CID 106147126) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate
PubChem CID106147126
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Namemethyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCC(C)(C)CCCO
InChIInChI=1S/C13H27NO3/c1-10(12(16)17-5)11(2)14-9-13(3,4)7-6-8-15/h10-11,14-15H,6-9H2,1-5H3
InChIKeyCYZNXKPSJUHGDM-UHFFFAOYSA-N
XLogP1.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(5-hydroxy-2,2-dimethylpentyl)amino]hexanoate
CID 106149126
methyl 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-methylbutanoate
CID 106276355
methyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate
CID 79397549
N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxypropanamide
CID 103899872
2-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-(3-methylbutyl)propanamide
CID 106147175
methyl 3-[3-(2-hydroxyethoxy)propylamino]-2-methylbutanoate
CID 106305528
3-amino-N-(5-hydroxy-2,2-dimethylpentyl)butanamide
CID 106148250
methyl 3-[(3-hydroxy-2-methylpropyl)amino]-2-methylbutanoate
CID 79397828
2-[(5-hydroxy-2,2-dimethylpentyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 106147291
methyl 2-(2,2-dimethylheptylamino)butanoate
CID 113292642
2-amino-N-(5-hydroxy-2,2-dimethylpentyl)acetamide
CID 106148100
(2S)-2-amino-N-(5-hydroxy-2,2-dimethylpentyl)-3,3-dimethylbutanamide
CID 114150116

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate?
The IUPAC name of methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate (CID 106147126) is methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate is COC(=O)C(C)C(C)NCC(C)(C)CCCO.
What is the InChIKey of methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate?
The InChIKey is CYZNXKPSJUHGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-10(12(16)17-5)11(2)14-9-13(3,4)7-6-8-15/h10-11,14-15H,6-9H2,1-5H3.
What are the key properties of methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate?
methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate has a molecular weight of 245.36 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate is sourced from PubChem (CID 106147126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).