methyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate

C13H27NO3 — CID 79397549

IUPACmethyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCC(C)(O)CC(C)C
InChIInChI=1S/C13H27NO3/c1-9(2)7-13(5,16)8-14-11(4)10(3)12(15)17-6/h9-11,14,16H,7-8H2,1-6H3
InChIKeyWMSIVZHKCDQAPJ-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.57
Rot. Bonds7

About methyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate

methyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate (PubChem CID 79397549) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is methyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate
PubChem CID79397549
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Namemethyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCC(C)(O)CC(C)C
InChIInChI=1S/C13H27NO3/c1-9(2)7-13(5,16)8-14-11(4)10(3)12(15)17-6/h9-11,14,16H,7-8H2,1-6H3
InChIKeyWMSIVZHKCDQAPJ-UHFFFAOYSA-N
XLogP1.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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-[(2-hydroxy-2,4-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

3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid
CID 79397406
methyl 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-methylbutanoate
CID 106276355
methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate
CID 106147126
methyl 3-hydroxy-2,3,5-trimethylhexanoate
CID 62393814
4-[(2-hydroxy-2,4-dimethylpentyl)amino]pentanoic acid
CID 66178586
N-(2-hydroxy-2,4-dimethylpentyl)-2,2-dimethylpropanamide
CID 66180259
N-(2-hydroxy-2,4-dimethylpentyl)-2-methylpropanamide
CID 66180454
2-hydroxyethyl N-(2-hydroxy-2,4-dimethylpentyl)carbamate
CID 79349609
2-[(2-hydroxy-2,4-dimethylpentyl)amino]acetic acid
CID 66178823
methyl 3-[(3-hydroxy-2-methylpropyl)amino]-2-methylbutanoate
CID 79397828
(2R)-2-amino-N-(2-hydroxy-2,4-dimethylpentyl)-4-methylpentanamide
CID 104903660
1-amino-N-(2-hydroxy-2,4-dimethylpentyl)cyclopropane-1-carboxamide
CID 66172259

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate?
The IUPAC name of methyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate (CID 79397549) is methyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate is COC(=O)C(C)C(C)NCC(C)(O)CC(C)C.
What is the InChIKey of methyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate?
The InChIKey is WMSIVZHKCDQAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-9(2)7-13(5,16)8-14-11(4)10(3)12(15)17-6/h9-11,14,16H,7-8H2,1-6H3.
What are the key properties of methyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate?
methyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate has a molecular weight of 245.36 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate is sourced from PubChem (CID 79397549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).