(4S)-4-amino-5-cyclohexyl-1-(2-methoxyethylamino)pentane-2,3-diol

C14H30N2O3 — CID 22844604

IUPAC(4S)-4-amino-5-cyclohexyl-1-(2-methoxyethylamino)pentane-2,3-diol
SMILESCOCCNCC(O)C(O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C14H30N2O3/c1-19-8-7-16-10-13(17)14(18)12(15)9-11-5-3-2-4-6-11/h11-14,16-18H,2-10,15H2,1H3/t12-,13?,14?/m0/s1
InChIKeyIHPMUMHOXHTOTL-HSBZDZAISA-N
MW274.41 g/mol
LogP0.24
Rot. Bonds9

About (4S)-4-amino-5-cyclohexyl-1-(2-methoxyethylamino)pentane-2,3-diol

(4S)-4-amino-5-cyclohexyl-1-(2-methoxyethylamino)pentane-2,3-diol (PubChem CID 22844604) has the molecular formula C14H30N2O3 and a molecular weight of 274.41 g/mol. Its IUPAC name is (4S)-4-amino-5-cyclohexyl-1-(2-methoxyethylamino)pentane-2,3-diol.

Molecular Properties

Compound Name(4S)-4-amino-5-cyclohexyl-1-(2-methoxyethylamino)pentane-2,3-diol
PubChem CID22844604
Molecular FormulaC14H30N2O3
Molecular Weight274.41 g/mol
Exact Mass274.23
IUPAC Name(4S)-4-amino-5-cyclohexyl-1-(2-methoxyethylamino)pentane-2,3-diol
SMILESCOCCNCC(O)C(O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C14H30N2O3/c1-19-8-7-16-10-13(17)14(18)12(15)9-11-5-3-2-4-6-11/h11-14,16-18H,2-10,15H2,1H3/t12-,13?,14?/m0/s1
InChIKeyIHPMUMHOXHTOTL-HSBZDZAISA-N
XLogP0.24
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-cyclohexyl-1-(2-methoxyethylamino)pentane-2,3-diol?
The IUPAC name of (4S)-4-amino-5-cyclohexyl-1-(2-methoxyethylamino)pentane-2,3-diol (CID 22844604) is (4S)-4-amino-5-cyclohexyl-1-(2-methoxyethylamino)pentane-2,3-diol.
What is the SMILES notation for (4S)-4-amino-5-cyclohexyl-1-(2-methoxyethylamino)pentane-2,3-diol?
The canonical SMILES for (4S)-4-amino-5-cyclohexyl-1-(2-methoxyethylamino)pentane-2,3-diol is COCCNCC(O)C(O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of (4S)-4-amino-5-cyclohexyl-1-(2-methoxyethylamino)pentane-2,3-diol?
The InChIKey is IHPMUMHOXHTOTL-HSBZDZAISA-N. The full InChI is InChI=1S/C14H30N2O3/c1-19-8-7-16-10-13(17)14(18)12(15)9-11-5-3-2-4-6-11/h11-14,16-18H,2-10,15H2,1H3/t12-,13?,14?/m0/s1.
What are the key properties of (4S)-4-amino-5-cyclohexyl-1-(2-methoxyethylamino)pentane-2,3-diol?
(4S)-4-amino-5-cyclohexyl-1-(2-methoxyethylamino)pentane-2,3-diol has a molecular weight of 274.41 g/mol, XLogP of 0.24, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-cyclohexyl-1-(2-methoxyethylamino)pentane-2,3-diol is sourced from PubChem (CID 22844604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).