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

C23H33NO4 — CID 169263181

IUPACmethyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](NC(=O)/C=C/C=C/CCCCCC(C)C)[C@H](O)c1ccccc1
InChIInChI=1S/C23H33NO4/c1-18(2)14-10-7-5-4-6-8-13-17-20(25)24-21(23(27)28-3)22(26)19-15-11-9-12-16-19/h6,8-9,11-13,15-18,21-22,26H,4-5,7,10,14H2,1-3H3,(H,24,25)/b8-6+,17-13+/t21-,22+/m0/s1
InChIKeyXJXSZJPVSOMAHI-KDIAQMTJSA-N
MW387.52 g/mol
LogP4.10
Rot. Bonds12

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

methyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate (PubChem CID 169263181) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate
PubChem CID169263181
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Namemethyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](NC(=O)/C=C/C=C/CCCCCC(C)C)[C@H](O)c1ccccc1
InChIInChI=1S/C23H33NO4/c1-18(2)14-10-7-5-4-6-8-13-17-20(25)24-21(23(27)28-3)22(26)19-15-11-9-12-16-19/h6,8-9,11-13,15-18,21-22,26H,4-5,7,10,14H2,1-3H3,(H,24,25)/b8-6+,17-13+/t21-,22+/m0/s1
InChIKeyXJXSZJPVSOMAHI-KDIAQMTJSA-N
XLogP4.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid
CID 169263200
(2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid
CID 169263220
19-methylicosa-2,4-dienoic acid
CID 170315585
20-methylhenicosa-2,4-dienoic acid
CID 118268246
(2E,4E)-N-(2-methylpropyl)-9-(1-phenylethoxy)nona-2,4-dienamide
CID 88710784
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
2-methyl-1-phenylnon-8-en-1-ol
CID 107010040
methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11323754
methyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate
CID 11748120
(2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid
CID 169263196
N-(2-methylpropyl)-9-phenylnona-2,4-dienamide
CID 90802349
(1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium
CID 101240763

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate (CID 169263181) is methyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](NC(=O)/C=C/C=C/CCCCCC(C)C)[C@H](O)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate?
The InChIKey is XJXSZJPVSOMAHI-KDIAQMTJSA-N. The full InChI is InChI=1S/C23H33NO4/c1-18(2)14-10-7-5-4-6-8-13-17-20(25)24-21(23(27)28-3)22(26)19-15-11-9-12-16-19/h6,8-9,11-13,15-18,21-22,26H,4-5,7,10,14H2,1-3H3,(H,24,25)/b8-6+,17-13+/t21-,22+/m0/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate?
methyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate has a molecular weight of 387.52 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 169263181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).