(2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid

C18H27NO4 — CID 54356743

IUPAC(2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid
SMILESCCCCCC=CC=CC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C18H27NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(21)19-17(15(2)20)18(22)23/h7-15,17,20H,3-6H2,1-2H3,(H,19,21)(H,22,23)/t15-,17+/m1/s1
InChIKeyUJPZCHAFFQYBKZ-WBVHZDCISA-N
MW321.42 g/mol
LogP2.74
Rot. Bonds11

About (2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid (PubChem CID 54356743) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid
PubChem CID54356743
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid
SMILESCCCCCC=CC=CC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C18H27NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(21)19-17(15(2)20)18(22)23/h7-15,17,20H,3-6H2,1-2H3,(H,19,21)(H,22,23)/t15-,17+/m1/s1
InChIKeyUJPZCHAFFQYBKZ-WBVHZDCISA-N
XLogP2.74
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,4E,6E)-1-hydroxy-3-oxooctadeca-4,6-dien-2-yl]acetamide
CID 44429948
2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid
CID 46230634
(2S,3R)-2-[[(2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-3-hydroxybutanoic acid
CID 44438296
(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid
CID 54001137
(2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid
CID 54418065
3-Hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid
CID 91602744
N-(trans-2-octenoyl)-homoserine
CID 129850037
tert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate
CID 169263174
(2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid
CID 169263196
3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid
CID 170313259
5-Hydroxyoct-2-enoylglycine
CID 131802940
6-Hydroxyoct-2-enoylglycine
CID 131802947

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid (CID 54356743) is (2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid is CCCCCC=CC=CC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid?
The InChIKey is UJPZCHAFFQYBKZ-WBVHZDCISA-N. The full InChI is InChI=1S/C18H27NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(21)19-17(15(2)20)18(22)23/h7-15,17,20H,3-6H2,1-2H3,(H,19,21)(H,22,23)/t15-,17+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid has a molecular weight of 321.42 g/mol, XLogP of 2.74, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid is sourced from PubChem (CID 54356743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).