(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoic acid

C20H39NO4 — CID 14239842

IUPAC(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)21-19(17(2)22)20(24)25/h17,19,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/t17-,19+/m1/s1
InChIKeyJOIXCEREMHWULC-MJGOQNOKSA-N
MW357.54 g/mol
LogP4.42
Rot. Bonds17

About (2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoic acid

(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoic acid (PubChem CID 14239842) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is (2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoic acid
PubChem CID14239842
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Name(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)21-19(17(2)22)20(24)25/h17,19,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/t17-,19+/m1/s1
InChIKeyJOIXCEREMHWULC-MJGOQNOKSA-N
XLogP4.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.42
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-(hexadecanoylamino)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoic acid (CID 14239842) is (2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoic acid?
The InChIKey is JOIXCEREMHWULC-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)21-19(17(2)22)20(24)25/h17,19,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/t17-,19+/m1/s1.
What are the key properties of (2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoic acid?
(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoic acid has a molecular weight of 357.54 g/mol, XLogP of 4.42, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 14239842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).