3-methyl-3-(propylamino)butanoic acid

C8H17NO2 — CID 65235823

IUPAC3-methyl-3-(propylamino)butanoic acid
SMILESCCCNC(C)(C)CC(=O)O
InChIInChI=1S/C8H17NO2/c1-4-5-9-8(2,3)6-7(10)11/h9H,4-6H2,1-3H3,(H,10,11)
InChIKeyIRVQLGVMRRWFHP-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.24
Rot. Bonds5

About 3-methyl-3-(propylamino)butanoic acid

3-methyl-3-(propylamino)butanoic acid (PubChem CID 65235823) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-methyl-3-(propylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(propylamino)butanoic acid
PubChem CID65235823
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name3-methyl-3-(propylamino)butanoic acid
SMILESCCCNC(C)(C)CC(=O)O
InChIInChI=1S/C8H17NO2/c1-4-5-9-8(2,3)6-7(10)11/h9H,4-6H2,1-3H3,(H,10,11)
InChIKeyIRVQLGVMRRWFHP-UHFFFAOYSA-N
XLogP1.24
TPSA49.33 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 ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-(propylamino)octanoic acid
CID 80558615
ethyl 3-methyl-3-(propylamino)butanoate
CID 65236098
3-(methoxymethyl)-3-(propylamino)pentanoic acid
CID 65233525
3-methyl-3-(pentan-2-ylamino)butanoic acid
CID 107886489
benzoic acid;2-methyl-2-(propylamino)propan-1-ol
CID 23615826
3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid
CID 64701537
3,3-dimethyloctanoic acid
CID 20501381
3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid
CID 64700091
3-(cycloheptylamino)-3-methylbutanoic acid
CID 82933537
3-methyl-3-(methylamino)octanoic acid
CID 80558530
2-[(4-butoxy-2-methyl-4-oxobutan-2-yl)amino]acetic acid
CID 140557146
3,3-dimethylnonanoic acid
CID 5282685

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(propylamino)butanoic acid?
The IUPAC name of 3-methyl-3-(propylamino)butanoic acid (CID 65235823) is 3-methyl-3-(propylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-(propylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-(propylamino)butanoic acid is CCCNC(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-(propylamino)butanoic acid?
The InChIKey is IRVQLGVMRRWFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-4-5-9-8(2,3)6-7(10)11/h9H,4-6H2,1-3H3,(H,10,11).
What are the key properties of 3-methyl-3-(propylamino)butanoic acid?
3-methyl-3-(propylamino)butanoic acid has a molecular weight of 159.23 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(propylamino)butanoic acid is sourced from PubChem (CID 65235823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).