3-[heptyl(hexyl)amino]-2-methylpropanoic acid

C17H35NO2 — CID 82328811

IUPAC3-[heptyl(hexyl)amino]-2-methylpropanoic acid
SMILESCCCCCCCN(CCCCCC)CC(C)C(=O)O
InChIInChI=1S/C17H35NO2/c1-4-6-8-10-12-14-18(13-11-9-7-5-2)15-16(3)17(19)20/h16H,4-15H2,1-3H3,(H,19,20)
InChIKeyVKHCLZSFEGXXMQ-UHFFFAOYSA-N
MW285.47 g/mol
LogP4.56
Rot. Bonds14

About 3-[heptyl(hexyl)amino]-2-methylpropanoic acid

3-[heptyl(hexyl)amino]-2-methylpropanoic acid (PubChem CID 82328811) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is 3-[heptyl(hexyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[heptyl(hexyl)amino]-2-methylpropanoic acid
PubChem CID82328811
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Name3-[heptyl(hexyl)amino]-2-methylpropanoic acid
SMILESCCCCCCCN(CCCCCC)CC(C)C(=O)O
InChIInChI=1S/C17H35NO2/c1-4-6-8-10-12-14-18(13-11-9-7-5-2)15-16(3)17(19)20/h16H,4-15H2,1-3H3,(H,19,20)
InChIKeyVKHCLZSFEGXXMQ-UHFFFAOYSA-N
XLogP4.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid
CID 82328417
3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid
CID 82328302
3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82328233
3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid
CID 82326382
2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine
CID 173165058
heptane;2-methylheptadecanoic acid
CID 175511035
3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid
CID 82328136
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid
CID 82328340
3-[2-carboxyethyl(3-carboxypropyl)amino]-2-methylpropanoic acid
CID 82330638
3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
CID 82330442
2-[carboxymethyl(hexyl)amino]acetic acid
CID 23422372

Frequently Asked Questions

What is the IUPAC name of 3-[heptyl(hexyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[heptyl(hexyl)amino]-2-methylpropanoic acid (CID 82328811) is 3-[heptyl(hexyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[heptyl(hexyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[heptyl(hexyl)amino]-2-methylpropanoic acid is CCCCCCCN(CCCCCC)CC(C)C(=O)O.
What is the InChIKey of 3-[heptyl(hexyl)amino]-2-methylpropanoic acid?
The InChIKey is VKHCLZSFEGXXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2/c1-4-6-8-10-12-14-18(13-11-9-7-5-2)15-16(3)17(19)20/h16H,4-15H2,1-3H3,(H,19,20).
What are the key properties of 3-[heptyl(hexyl)amino]-2-methylpropanoic acid?
3-[heptyl(hexyl)amino]-2-methylpropanoic acid has a molecular weight of 285.47 g/mol, XLogP of 4.56, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[heptyl(hexyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82328811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).