(3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid

C13H25NO2 — CID 68857473

IUPAC(3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid
SMILESC[C@@H](CCCC1CCC1)C[C@H](N)CC(=O)O
InChIInChI=1S/C13H25NO2/c1-10(8-12(14)9-13(15)16)4-2-5-11-6-3-7-11/h10-12H,2-9,14H2,1H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyOBXBWMQUUXXWKA-JQWIXIFHSA-N
MW227.35 g/mol
LogP2.79
Rot. Bonds8

About (3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid

(3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid (PubChem CID 68857473) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid.

Molecular Properties

Compound Name(3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid
PubChem CID68857473
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid
SMILESC[C@@H](CCCC1CCC1)C[C@H](N)CC(=O)O
InChIInChI=1S/C13H25NO2/c1-10(8-12(14)9-13(15)16)4-2-5-11-6-3-7-11/h10-12H,2-9,14H2,1H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyOBXBWMQUUXXWKA-JQWIXIFHSA-N
XLogP2.79
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,5R)-3-amino-8-cyclohexyl-5-methyloctanoic acid
CID 68855233
(3S,5R)-3-amino-7-cyclopropyl-5-methylheptanoic acid
CID 68857466
(3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid
CID 68869099
6-cyclohexyl-3-methylhexanoic acid
CID 165358619
(3S,6R)-3-amino-8-cyclobutyl-6-methyloctanoic acid
CID 68869260
3-amino-5-methylnonanoic acid;hydrochloride
CID 75078744
(3S)-3-amino-4-cyclobutylbutanoic acid
CID 66644622
(3S,5R)-3-amino-5-methyloctanoic acid;hydrochloride
CID 11701275
3-amino-8-cyclopentyl-4-ethyl-6-methyloctanoic acid
CID 69267248
(3S)-3-amino-4-cyclopentylbutanoic acid
CID 55254497
(3S,6S)-3-amino-7-cyclohexyl-6-methylheptanoic acid
CID 68869731
(3S,5R)-3-amino-8,8,9,9,9-pentadeuterio-5-methylnonanoic acid;hydrochloride
CID 57408903

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid?
The IUPAC name of (3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid (CID 68857473) is (3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid.
What is the SMILES notation for (3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid?
The canonical SMILES for (3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid is C[C@@H](CCCC1CCC1)C[C@H](N)CC(=O)O.
What is the InChIKey of (3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid?
The InChIKey is OBXBWMQUUXXWKA-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(8-12(14)9-13(15)16)4-2-5-11-6-3-7-11/h10-12H,2-9,14H2,1H3,(H,15,16)/t10-,12-/m0/s1.
What are the key properties of (3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid?
(3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid is sourced from PubChem (CID 68857473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).