(3S,6S)-3-amino-6-cyclohexylheptanoic acid

C13H25NO2 — CID 68869022

IUPAC(3S,6S)-3-amino-6-cyclohexylheptanoic acid
SMILESC[C@@H](CC[C@H](N)CC(=O)O)C1CCCCC1
InChIInChI=1S/C13H25NO2/c1-10(11-5-3-2-4-6-11)7-8-12(14)9-13(15)16/h10-12H,2-9,14H2,1H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyQIANTAAMZOBXPN-JQWIXIFHSA-N
MW227.35 g/mol
LogP2.79
Rot. Bonds6

About (3S,6S)-3-amino-6-cyclohexylheptanoic acid

(3S,6S)-3-amino-6-cyclohexylheptanoic acid (PubChem CID 68869022) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (3S,6S)-3-amino-6-cyclohexylheptanoic acid.

Molecular Properties

Compound Name(3S,6S)-3-amino-6-cyclohexylheptanoic acid
PubChem CID68869022
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(3S,6S)-3-amino-6-cyclohexylheptanoic acid
SMILESC[C@@H](CC[C@H](N)CC(=O)O)C1CCCCC1
InChIInChI=1S/C13H25NO2/c1-10(11-5-3-2-4-6-11)7-8-12(14)9-13(15)16/h10-12H,2-9,14H2,1H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyQIANTAAMZOBXPN-JQWIXIFHSA-N
XLogP2.79
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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

(3S,6S)-3-amino-7-cyclohexyl-6-methylheptanoic acid
CID 68869731
3-cyclobutylbutanoic acid
CID 82594402
(3S)-3-cyclobutylbutanoic acid
CID 96733267
3-amino-4-cyclopentyl-5-methylhexanoic acid
CID 83909854
5-cyclopentylhexanoic acid
CID 69016722
4-amino-3-cyclopentylpentanoic acid
CID 66096453
(3S,6R)-3-amino-8-cyclobutyl-6-methyloctanoic acid
CID 68869260
(3S)-3-amino-4-cyclopentylbutanoic acid
CID 55254497
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
lithium;(3S)-3-amino-3-cyclohexylpropanoic acid;hydride
CID 174434398
(3R,5R)-3-amino-8-cyclohexyl-5-methyloctanoic acid
CID 68855233
3-cyclohexyl-3-fluoropropanoic acid
CID 105435814

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-amino-6-cyclohexylheptanoic acid?
The IUPAC name of (3S,6S)-3-amino-6-cyclohexylheptanoic acid (CID 68869022) is (3S,6S)-3-amino-6-cyclohexylheptanoic acid.
What is the SMILES notation for (3S,6S)-3-amino-6-cyclohexylheptanoic acid?
The canonical SMILES for (3S,6S)-3-amino-6-cyclohexylheptanoic acid is C[C@@H](CC[C@H](N)CC(=O)O)C1CCCCC1.
What is the InChIKey of (3S,6S)-3-amino-6-cyclohexylheptanoic acid?
The InChIKey is QIANTAAMZOBXPN-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(11-5-3-2-4-6-11)7-8-12(14)9-13(15)16/h10-12H,2-9,14H2,1H3,(H,15,16)/t10-,12-/m0/s1.
What are the key properties of (3S,6S)-3-amino-6-cyclohexylheptanoic acid?
(3S,6S)-3-amino-6-cyclohexylheptanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-amino-6-cyclohexylheptanoic acid is sourced from PubChem (CID 68869022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).