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

C22H31NO4 — CID 169263200

IUPAC(2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CCCCC/C=C/C=C/C(=O)N[C@H](C(=O)O)[C@H](O)c1ccccc1
InChIInChI=1S/C22H31NO4/c1-17(2)13-9-6-4-3-5-7-12-16-19(24)23-20(22(26)27)21(25)18-14-10-8-11-15-18/h5,7-8,10-12,14-17,20-21,25H,3-4,6,9,13H2,1-2H3,(H,23,24)(H,26,27)/b7-5+,16-12+/t20-,21+/m0/s1
InChIKeyIKTOEGGSZLSTCZ-HLLVXVCVSA-N
MW373.49 g/mol
LogP4.01
Rot. Bonds12

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

(2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid (PubChem CID 169263200) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid
PubChem CID169263200
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name(2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CCCCC/C=C/C=C/C(=O)N[C@H](C(=O)O)[C@H](O)c1ccccc1
InChIInChI=1S/C22H31NO4/c1-17(2)13-9-6-4-3-5-7-12-16-19(24)23-20(22(26)27)21(25)18-14-10-8-11-15-18/h5,7-8,10-12,14-17,20-21,25H,3-4,6,9,13H2,1-2H3,(H,23,24)(H,26,27)/b7-5+,16-12+/t20-,21+/m0/s1
InChIKeyIKTOEGGSZLSTCZ-HLLVXVCVSA-N
XLogP4.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.01
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

methyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate
CID 169263181
(2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid
CID 169263220
(2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid
CID 169263196
19-methylicosa-2,4-dienoic acid
CID 170315585
20-methylhenicosa-2,4-dienoic acid
CID 118268246
20-methylhenicosa-2,4-dienedioic acid
CID 118414903
(2E,4E)-N-(2-methylpropyl)-9-(1-phenylethoxy)nona-2,4-dienamide
CID 88710784
N-(2-methylpropyl)-9-phenylnona-2,4-dienamide
CID 90802349
2-methyl-1-phenylnon-8-en-1-ol
CID 107010040
7-methyl-2-phenyloctanoic acid
CID 83162771
(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid
CID 143918640
2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid
CID 175400234

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid (CID 169263200) is (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid is CC(C)CCCCC/C=C/C=C/C(=O)N[C@H](C(=O)O)[C@H](O)c1ccccc1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid?
The InChIKey is IKTOEGGSZLSTCZ-HLLVXVCVSA-N. The full InChI is InChI=1S/C22H31NO4/c1-17(2)13-9-6-4-3-5-7-12-16-19(24)23-20(22(26)27)21(25)18-14-10-8-11-15-18/h5,7-8,10-12,14-17,20-21,25H,3-4,6,9,13H2,1-2H3,(H,23,24)(H,26,27)/b7-5+,16-12+/t20-,21+/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid?
(2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid has a molecular weight of 373.49 g/mol, XLogP of 4.01, 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-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 169263200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).