pentyl 3-amino-3-methylbutanoate

C10H21NO2 — CID 64701395

IUPACpentyl 3-amino-3-methylbutanoate
SMILESCCCCCOC(=O)CC(C)(C)N
InChIInChI=1S/C10H21NO2/c1-4-5-6-7-13-9(12)8-10(2,3)11/h4-8,11H2,1-3H3
InChIKeyZSEGQSSBNYWNJL-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.85
Rot. Bonds6

About pentyl 3-amino-3-methylbutanoate

pentyl 3-amino-3-methylbutanoate (PubChem CID 64701395) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is pentyl 3-amino-3-methylbutanoate.

Molecular Properties

Compound Namepentyl 3-amino-3-methylbutanoate
PubChem CID64701395
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Namepentyl 3-amino-3-methylbutanoate
SMILESCCCCCOC(=O)CC(C)(C)N
InChIInChI=1S/C10H21NO2/c1-4-5-6-7-13-9(12)8-10(2,3)11/h4-8,11H2,1-3H3
InChIKeyZSEGQSSBNYWNJL-UHFFFAOYSA-N
XLogP1.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentyl 3-amino-3-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

pentyl 4-amino-4-methylpentanoate
CID 62048190
octyl 3,3,4-trimethylpentanoate
CID 174270900
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
2-amino-4-butoxy-2-methyl-4-oxobutanoic acid
CID 54294843
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
butyl 3-carboxyoxy-3-methylbutanoate
CID 88926419
pentyl 3,3-dimethyl-5-propoxypentanoate
CID 153309901
trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate
CID 87505764
2,2-diamino-4-butoxy-4-oxobutanoic acid
CID 18364598
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432

Frequently Asked Questions

What is the IUPAC name of pentyl 3-amino-3-methylbutanoate?
The IUPAC name of pentyl 3-amino-3-methylbutanoate (CID 64701395) is pentyl 3-amino-3-methylbutanoate.
What is the SMILES notation for pentyl 3-amino-3-methylbutanoate?
The canonical SMILES for pentyl 3-amino-3-methylbutanoate is CCCCCOC(=O)CC(C)(C)N.
What is the InChIKey of pentyl 3-amino-3-methylbutanoate?
The InChIKey is ZSEGQSSBNYWNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-4-5-6-7-13-9(12)8-10(2,3)11/h4-8,11H2,1-3H3.
What are the key properties of pentyl 3-amino-3-methylbutanoate?
pentyl 3-amino-3-methylbutanoate has a molecular weight of 187.28 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-amino-3-methylbutanoate is sourced from PubChem (CID 64701395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).