4-amino-3,3-bis(2-methylpropyl)hexanoic acid

C14H29NO2 — CID 114868864

IUPAC4-amino-3,3-bis(2-methylpropyl)hexanoic acid
SMILESCCC(N)C(CC(=O)O)(CC(C)C)CC(C)C
InChIInChI=1S/C14H29NO2/c1-6-12(15)14(7-10(2)3,8-11(4)5)9-13(16)17/h10-12H,6-9,15H2,1-5H3,(H,16,17)
InChIKeySVNQYLVOTZPJMC-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.28
Rot. Bonds8

About 4-amino-3,3-bis(2-methylpropyl)hexanoic acid

4-amino-3,3-bis(2-methylpropyl)hexanoic acid (PubChem CID 114868864) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is 4-amino-3,3-bis(2-methylpropyl)hexanoic acid.

Molecular Properties

Compound Name4-amino-3,3-bis(2-methylpropyl)hexanoic acid
PubChem CID114868864
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name4-amino-3,3-bis(2-methylpropyl)hexanoic acid
SMILESCCC(N)C(CC(=O)O)(CC(C)C)CC(C)C
InChIInChI=1S/C14H29NO2/c1-6-12(15)14(7-10(2)3,8-11(4)5)9-13(16)17/h10-12H,6-9,15H2,1-5H3,(H,16,17)
InChIKeySVNQYLVOTZPJMC-UHFFFAOYSA-N
XLogP3.28
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid
CID 89052253
3-(1-aminoethyl)-3,4-dimethylhexanoic acid
CID 66096869
(2S)-2-amino-4-methylpentanoic acid;propanoic acid
CID 158078275
5-amino-3,3-dimethylhexanoic acid
CID 23009807
sodium;4-amino-3,3-bis(carboxymethyl)hexanedioic acid;hydride
CID 173286235
5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid
CID 89052204
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
(3S)-3-amino-5-ethyl-3-methylheptanoic acid
CID 87761055
2-amino-3-methyl-2-(2-methylpropyl)pentanoic acid
CID 19431547
2,3-diamino-2-methylpentanoic acid
CID 174904940
4-amino-3-ethyl-3-phenylhexanoic acid
CID 66096689
2-amino-4-methylpentanoic acid;butanoic acid
CID 175118720

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,3-bis(2-methylpropyl)hexanoic acid?
The IUPAC name of 4-amino-3,3-bis(2-methylpropyl)hexanoic acid (CID 114868864) is 4-amino-3,3-bis(2-methylpropyl)hexanoic acid.
What is the SMILES notation for 4-amino-3,3-bis(2-methylpropyl)hexanoic acid?
The canonical SMILES for 4-amino-3,3-bis(2-methylpropyl)hexanoic acid is CCC(N)C(CC(=O)O)(CC(C)C)CC(C)C.
What is the InChIKey of 4-amino-3,3-bis(2-methylpropyl)hexanoic acid?
The InChIKey is SVNQYLVOTZPJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-6-12(15)14(7-10(2)3,8-11(4)5)9-13(16)17/h10-12H,6-9,15H2,1-5H3,(H,16,17).
What are the key properties of 4-amino-3,3-bis(2-methylpropyl)hexanoic acid?
4-amino-3,3-bis(2-methylpropyl)hexanoic acid has a molecular weight of 243.39 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,3-bis(2-methylpropyl)hexanoic acid is sourced from PubChem (CID 114868864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).