2-methyl-3-(pentylamino)butanoic acid

C10H21NO2 — CID 79391822

IUPAC2-methyl-3-(pentylamino)butanoic acid
SMILESCCCCCNC(C)C(C)C(=O)O
InChIInChI=1S/C10H21NO2/c1-4-5-6-7-11-9(3)8(2)10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyHXQUIICJLRYNRE-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.88
Rot. Bonds7

About 2-methyl-3-(pentylamino)butanoic acid

2-methyl-3-(pentylamino)butanoic acid (PubChem CID 79391822) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 2-methyl-3-(pentylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(pentylamino)butanoic acid
PubChem CID79391822
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name2-methyl-3-(pentylamino)butanoic acid
SMILESCCCCCNC(C)C(C)C(=O)O
InChIInChI=1S/C10H21NO2/c1-4-5-6-7-11-9(3)8(2)10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyHXQUIICJLRYNRE-UHFFFAOYSA-N
XLogP1.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(pentylamino)butanoic acid 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-methyl-3-(octylamino)butanoate
CID 115567614
2-amino-3-(dodecylamino)butanoic acid
CID 19010239
2-(pentylamino)propanoic acid
CID 43467235
2-(hexadecylamino)propanoic acid
CID 15919803
(2S)-2-(octadecylamino)propanoic acid
CID 54367434
CID 162321120
CID 162321120
sodium;hydride;methane;2-(pentylamino)propanoic acid
CID 174916781
2-(dodecylamino)propanoic acid;hydrazine
CID 174949579
3-(2-ethylhexylamino)-2-methylbutanoic acid
CID 107816704
2-(tetradecylamino)propane-1,1-diol
CID 174762987
ethyl 2-(heptylamino)propanoate
CID 61498650
ethyl 2-(hexylamino)propanoate
CID 13388952

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(pentylamino)butanoic acid?
The IUPAC name of 2-methyl-3-(pentylamino)butanoic acid (CID 79391822) is 2-methyl-3-(pentylamino)butanoic acid.
What is the SMILES notation for 2-methyl-3-(pentylamino)butanoic acid?
The canonical SMILES for 2-methyl-3-(pentylamino)butanoic acid is CCCCCNC(C)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(pentylamino)butanoic acid?
The InChIKey is HXQUIICJLRYNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-4-5-6-7-11-9(3)8(2)10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 2-methyl-3-(pentylamino)butanoic acid?
2-methyl-3-(pentylamino)butanoic acid has a molecular weight of 187.28 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(pentylamino)butanoic acid is sourced from PubChem (CID 79391822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).