methyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate

C13H28N2O2 — CID 63055182

IUPACmethyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate
SMILESCCCCCN(CCC(N)C(=O)OC)C(C)C
InChIInChI=1S/C13H28N2O2/c1-5-6-7-9-15(11(2)3)10-8-12(14)13(16)17-4/h11-12H,5-10,14H2,1-4H3
InChIKeyGBHQHOHNVJHKQF-UHFFFAOYSA-N
MW244.38 g/mol
LogP1.78
Rot. Bonds9

About methyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate

methyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate (PubChem CID 63055182) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is methyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate
PubChem CID63055182
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Namemethyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate
SMILESCCCCCN(CCC(N)C(=O)OC)C(C)C
InChIInChI=1S/C13H28N2O2/c1-5-6-7-9-15(11(2)3)10-8-12(14)13(16)17-4/h11-12H,5-10,14H2,1-4H3
InChIKeyGBHQHOHNVJHKQF-UHFFFAOYSA-N
XLogP1.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate 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-amino-4-(dibutylamino)butanoate
CID 63028607
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-aminoheptadecanoate
CID 140839752
methyl (2S)-2-aminohexanoate
CID 7018840
ethyl 2-(ethylamino)-4-[pentyl(propan-2-yl)amino]butanoate
CID 63054301
methyl 2-amino-4-[di(propan-2-yl)amino]butanoate
CID 12833060
methyl 2-(propan-2-ylamino)-4-[propan-2-yl(propyl)amino]butanoate
CID 63028441
methyl 2-aminopentanoate
CID 533890
5-[pentyl(propan-2-yl)amino]pentanehydrazide
CID 55214628
N-dodecyl-N-propan-2-yltetradecan-1-amine
CID 87516029
methyl 2-amino-4-heptoxybutanoate
CID 63039834

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate?
The IUPAC name of methyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate (CID 63055182) is methyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate.
What is the SMILES notation for methyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate?
The canonical SMILES for methyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate is CCCCCN(CCC(N)C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate?
The InChIKey is GBHQHOHNVJHKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-5-6-7-9-15(11(2)3)10-8-12(14)13(16)17-4/h11-12H,5-10,14H2,1-4H3.
What are the key properties of methyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate?
methyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate has a molecular weight of 244.38 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate is sourced from PubChem (CID 63055182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).