(2S)-2-amino-1-cyclohexylheptane-3,4,5-triol

C13H27NO3 — CID 67724480

IUPAC(2S)-2-amino-1-cyclohexylheptane-3,4,5-triol
SMILESCCC(O)C(O)C(O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C13H27NO3/c1-2-11(15)13(17)12(16)10(14)8-9-6-4-3-5-7-9/h9-13,15-17H,2-8,14H2,1H3/t10-,11?,12?,13?/m0/s1
InChIKeyMLXPAUWRAGOTPY-DCNVRKPOSA-N
MW245.36 g/mol
LogP0.78
Rot. Bonds6

About (2S)-2-amino-1-cyclohexylheptane-3,4,5-triol

(2S)-2-amino-1-cyclohexylheptane-3,4,5-triol (PubChem CID 67724480) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is (2S)-2-amino-1-cyclohexylheptane-3,4,5-triol.

Molecular Properties

Compound Name(2S)-2-amino-1-cyclohexylheptane-3,4,5-triol
PubChem CID67724480
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name(2S)-2-amino-1-cyclohexylheptane-3,4,5-triol
SMILESCCC(O)C(O)C(O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C13H27NO3/c1-2-11(15)13(17)12(16)10(14)8-9-6-4-3-5-7-9/h9-13,15-17H,2-8,14H2,1H3/t10-,11?,12?,13?/m0/s1
InChIKeyMLXPAUWRAGOTPY-DCNVRKPOSA-N
XLogP0.78
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-cyclohexylheptane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5S)-5-amino-6-cyclohexylhexane-1,2,3,4-tetrol
CID 54442310
(2S,4R)-2,4-diamino-1,5-dicyclohexylpentan-3-ol
CID 10636664
2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol
CID 22154938
(3R,4S)-4-amino-5-cyclohexylpentane-1,2,3-triol
CID 57086179
(2R,3S,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
CID 102069608
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;hydrochloride
CID 18643834
(2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol
CID 15042536
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride
CID 18643833
1-cycloheptyl-3-ethylpentan-2-amine
CID 105014024
(2R)-1-cyclohexyl-3-methylbutan-2-amine
CID 118964474
(2S,3S,5R)-2-amino-1-cyclohexyl-5-ethylhept-6-en-3-ol
CID 70041382
(2S,3S,5R)-2-amino-1-cyclohexyl-6-methylheptane-3,5-diol
CID 10681709

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-cyclohexylheptane-3,4,5-triol?
The IUPAC name of (2S)-2-amino-1-cyclohexylheptane-3,4,5-triol (CID 67724480) is (2S)-2-amino-1-cyclohexylheptane-3,4,5-triol.
What is the SMILES notation for (2S)-2-amino-1-cyclohexylheptane-3,4,5-triol?
The canonical SMILES for (2S)-2-amino-1-cyclohexylheptane-3,4,5-triol is CCC(O)C(O)C(O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of (2S)-2-amino-1-cyclohexylheptane-3,4,5-triol?
The InChIKey is MLXPAUWRAGOTPY-DCNVRKPOSA-N. The full InChI is InChI=1S/C13H27NO3/c1-2-11(15)13(17)12(16)10(14)8-9-6-4-3-5-7-9/h9-13,15-17H,2-8,14H2,1H3/t10-,11?,12?,13?/m0/s1.
What are the key properties of (2S)-2-amino-1-cyclohexylheptane-3,4,5-triol?
(2S)-2-amino-1-cyclohexylheptane-3,4,5-triol has a molecular weight of 245.36 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-cyclohexylheptane-3,4,5-triol is sourced from PubChem (CID 67724480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).