(2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid

C16H33NO4 — CID 57220548

IUPAC(2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid
SMILESCCCCCCCCCCC(O)CN[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C16H33NO4/c1-3-4-5-6-7-8-9-10-11-14(19)12-17-15(13(2)18)16(20)21/h13-15,17-19H,3-12H2,1-2H3,(H,20,21)/t13-,14?,15+/m1/s1
InChIKeyJKGWWOLGUUAWDS-LOWNFYCTSA-N
MW303.44 g/mol
LogP2.30
Rot. Bonds14

About (2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid (PubChem CID 57220548) has the molecular formula C16H33NO4 and a molecular weight of 303.44 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid
PubChem CID57220548
Molecular FormulaC16H33NO4
Molecular Weight303.44 g/mol
Exact Mass303.24
IUPAC Name(2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid
SMILESCCCCCCCCCCC(O)CN[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C16H33NO4/c1-3-4-5-6-7-8-9-10-11-14(19)12-17-15(13(2)18)16(20)21/h13-15,17-19H,3-12H2,1-2H3,(H,20,21)/t13-,14?,15+/m1/s1
InChIKeyJKGWWOLGUUAWDS-LOWNFYCTSA-N
XLogP2.30
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-[(3R)-3-hydroxypalmitoyl]-glycine
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2-(1-Hydroxyhexadecan-2-ylamino)acetic acid
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Serratamic acid
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N-Myristoyl Threonine
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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid (CID 57220548) is (2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid is CCCCCCCCCCC(O)CN[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid?
The InChIKey is JKGWWOLGUUAWDS-LOWNFYCTSA-N. The full InChI is InChI=1S/C16H33NO4/c1-3-4-5-6-7-8-9-10-11-14(19)12-17-15(13(2)18)16(20)21/h13-15,17-19H,3-12H2,1-2H3,(H,20,21)/t13-,14?,15+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid has a molecular weight of 303.44 g/mol, XLogP of 2.30, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid is sourced from PubChem (CID 57220548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).