3-amino-3-methylheptanoic acid

C8H17NO2 — CID 53262232

IUPAC3-amino-3-methylheptanoic acid
SMILESCCCCC(C)(N)CC(=O)O
InChIInChI=1S/C8H17NO2/c1-3-4-5-8(2,9)6-7(10)11/h3-6,9H2,1-2H3,(H,10,11)
InChIKeyXLLROFPOELEXCD-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.37
Rot. Bonds5

About 3-amino-3-methylheptanoic acid

3-amino-3-methylheptanoic acid (PubChem CID 53262232) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-amino-3-methylheptanoic acid.

Molecular Properties

Compound Name3-amino-3-methylheptanoic acid
PubChem CID53262232
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name3-amino-3-methylheptanoic acid
SMILESCCCCC(C)(N)CC(=O)O
InChIInChI=1S/C8H17NO2/c1-3-4-5-8(2,9)6-7(10)11/h3-6,9H2,1-2H3,(H,10,11)
InChIKeyXLLROFPOELEXCD-UHFFFAOYSA-N
XLogP1.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(aminomethyl)-3-methylheptanoic acid
CID 102044731
(2R)-2-amino-2-methylhexan-1-ol
CID 55277892
3,3-dimethyloctanoic acid
CID 20501381
3,3-bis(sulfanyl)heptanoic acid
CID 175423942
2,2-dibutylbutanedioic acid
CID 22052925
3-amino-3-propylhexanoic acid
CID 64665150
3,3-dimethylnonanoic acid
CID 5282685
(3S)-3-amino-5-ethyl-3-methylheptanoic acid
CID 87761055
2-butyl-2-methylhexanoic acid
CID 15930803
3,3-diamino-4-oxononadecanoic acid
CID 118609165
3-tert-butyl-3-hydroxydecanoic acid
CID 154176683
3,3-di(tridecyl)pentanedioic acid
CID 141126442

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methylheptanoic acid?
The IUPAC name of 3-amino-3-methylheptanoic acid (CID 53262232) is 3-amino-3-methylheptanoic acid.
What is the SMILES notation for 3-amino-3-methylheptanoic acid?
The canonical SMILES for 3-amino-3-methylheptanoic acid is CCCCC(C)(N)CC(=O)O.
What is the InChIKey of 3-amino-3-methylheptanoic acid?
The InChIKey is XLLROFPOELEXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-3-4-5-8(2,9)6-7(10)11/h3-6,9H2,1-2H3,(H,10,11).
What are the key properties of 3-amino-3-methylheptanoic acid?
3-amino-3-methylheptanoic acid has a molecular weight of 159.23 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methylheptanoic acid is sourced from PubChem (CID 53262232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).