(2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid

C19H33NO4 — CID 169263220

IUPAC(2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid
SMILESCC(C)CCCCC/C=C/C=C/C(=O)N[C@H](C(=O)O)[C@H](O)C(C)C
InChIInChI=1S/C19H33NO4/c1-14(2)12-10-8-6-5-7-9-11-13-16(21)20-17(19(23)24)18(22)15(3)4/h7,9,11,13-15,17-18,22H,5-6,8,10,12H2,1-4H3,(H,20,21)(H,23,24)/b9-7+,13-11+/t17-,18+/m0/s1
InChIKeyXTYRLBOKUVNTLI-SGBMGGEDSA-N
MW339.48 g/mol
LogP3.29
Rot. Bonds12

About (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid

(2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid (PubChem CID 169263220) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid
PubChem CID169263220
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Name(2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid
SMILESCC(C)CCCCC/C=C/C=C/C(=O)N[C@H](C(=O)O)[C@H](O)C(C)C
InChIInChI=1S/C19H33NO4/c1-14(2)12-10-8-6-5-7-9-11-13-16(21)20-17(19(23)24)18(22)15(3)4/h7,9,11,13-15,17-18,22H,5-6,8,10,12H2,1-4H3,(H,20,21)(H,23,24)/b9-7+,13-11+/t17-,18+/m0/s1
InChIKeyXTYRLBOKUVNTLI-SGBMGGEDSA-N
XLogP3.29
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid (CID 169263220) is (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid is CC(C)CCCCC/C=C/C=C/C(=O)N[C@H](C(=O)O)[C@H](O)C(C)C.
What is the InChIKey of (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid?
The InChIKey is XTYRLBOKUVNTLI-SGBMGGEDSA-N. The full InChI is InChI=1S/C19H33NO4/c1-14(2)12-10-8-6-5-7-9-11-13-16(21)20-17(19(23)24)18(22)15(3)4/h7,9,11,13-15,17-18,22H,5-6,8,10,12H2,1-4H3,(H,20,21)(H,23,24)/b9-7+,13-11+/t17-,18+/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid?
(2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid has a molecular weight of 339.48 g/mol, XLogP of 3.29, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid is sourced from PubChem (CID 169263220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).