(2S,3R)-2-amino-15-methylhexadecane-1,3-diol

C17H37NO2 — CID 70679000

IUPAC(2S,3R)-2-amino-15-methylhexadecane-1,3-diol
SMILESCC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C17H37NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h15-17,19-20H,3-14,18H2,1-2H3/t16-,17+/m0/s1
InChIKeyVFYHIOGWELBGIK-DLBZAZTESA-N
MW287.49 g/mol
LogP3.61
Rot. Bonds14

About (2S,3R)-2-amino-15-methylhexadecane-1,3-diol

(2S,3R)-2-amino-15-methylhexadecane-1,3-diol (PubChem CID 70679000) has the molecular formula C17H37NO2 and a molecular weight of 287.49 g/mol. Its IUPAC name is (2S,3R)-2-amino-15-methylhexadecane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-amino-15-methylhexadecane-1,3-diol
PubChem CID70679000
Molecular FormulaC17H37NO2
Molecular Weight287.49 g/mol
Exact Mass287.28
IUPAC Name(2S,3R)-2-amino-15-methylhexadecane-1,3-diol
SMILESCC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C17H37NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h15-17,19-20H,3-14,18H2,1-2H3/t16-,17+/m0/s1
InChIKeyVFYHIOGWELBGIK-DLBZAZTESA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.49
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2S,3R)-2-amino-15-methylhexadecane-1,3-diol?
The IUPAC name of (2S,3R)-2-amino-15-methylhexadecane-1,3-diol (CID 70679000) is (2S,3R)-2-amino-15-methylhexadecane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-amino-15-methylhexadecane-1,3-diol?
The canonical SMILES for (2S,3R)-2-amino-15-methylhexadecane-1,3-diol is CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)CO.
What is the InChIKey of (2S,3R)-2-amino-15-methylhexadecane-1,3-diol?
The InChIKey is VFYHIOGWELBGIK-DLBZAZTESA-N. The full InChI is InChI=1S/C17H37NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h15-17,19-20H,3-14,18H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (2S,3R)-2-amino-15-methylhexadecane-1,3-diol?
(2S,3R)-2-amino-15-methylhexadecane-1,3-diol has a molecular weight of 287.49 g/mol, XLogP of 3.61, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-15-methylhexadecane-1,3-diol is sourced from PubChem (CID 70679000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).