(2S)-2-amino-3,3-dibutylheptanoic acid

C15H31NO2 — CID 141318233

IUPAC(2S)-2-amino-3,3-dibutylheptanoic acid
SMILESCCCCC(CCCC)(CCCC)[C@H](N)C(=O)O
InChIInChI=1S/C15H31NO2/c1-4-7-10-15(11-8-5-2,12-9-6-3)13(16)14(17)18/h13H,4-12,16H2,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyWJSMKZZHSBAJLY-CYBMUJFWSA-N
MW257.42 g/mol
LogP3.96
Rot. Bonds11

About (2S)-2-amino-3,3-dibutylheptanoic acid

(2S)-2-amino-3,3-dibutylheptanoic acid (PubChem CID 141318233) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dibutylheptanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dibutylheptanoic acid
PubChem CID141318233
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name(2S)-2-amino-3,3-dibutylheptanoic acid
SMILESCCCCC(CCCC)(CCCC)[C@H](N)C(=O)O
InChIInChI=1S/C15H31NO2/c1-4-7-10-15(11-8-5-2,12-9-6-3)13(16)14(17)18/h13H,4-12,16H2,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyWJSMKZZHSBAJLY-CYBMUJFWSA-N
XLogP3.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

pentane-1,1,1-tricarboxylic acid
CID 19386814
(2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid
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2-amino-4,4-difluorooctanoic acid;hydrobromide
CID 140532073
2,2-dimethylhexane;2-methylpropanoic acid
CID 159057066
2-(9-hexylheptadecan-9-yl)propanediamide
CID 146620291
2,2-dimethylhexane;ethanol;2-methylpropanoic acid
CID 175103669
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
(2R)-2-[(1R)-1-aminopropyl]heptanoic acid
CID 118230751
2,3-diethyl-3-hydroxyheptanoic acid
CID 57207381
3,3-ditert-butyl-2-methylheptanoic acid
CID 175018347
(3S)-3-(aminomethyl)-3-methylheptanoic acid
CID 102044731
(2S)-2-aminohexanoic acid;(2R)-2-aminopentanoic acid
CID 158530553

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dibutylheptanoic acid?
The IUPAC name of (2S)-2-amino-3,3-dibutylheptanoic acid (CID 141318233) is (2S)-2-amino-3,3-dibutylheptanoic acid.
What is the SMILES notation for (2S)-2-amino-3,3-dibutylheptanoic acid?
The canonical SMILES for (2S)-2-amino-3,3-dibutylheptanoic acid is CCCCC(CCCC)(CCCC)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3,3-dibutylheptanoic acid?
The InChIKey is WJSMKZZHSBAJLY-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H31NO2/c1-4-7-10-15(11-8-5-2,12-9-6-3)13(16)14(17)18/h13H,4-12,16H2,1-3H3,(H,17,18)/t13-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dibutylheptanoic acid?
(2S)-2-amino-3,3-dibutylheptanoic acid has a molecular weight of 257.42 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dibutylheptanoic acid is sourced from PubChem (CID 141318233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).