methyl (2E,4E,6E)-9-[[(2S,3R)-4-amino-3-hydroxy-2-methylbutanoyl]amino]nona-2,4,6-trienoate

C15H24N2O4 — CID 11973854

IUPACmethyl (2E,4E,6E)-9-[[(2S,3R)-4-amino-3-hydroxy-2-methylbutanoyl]amino]nona-2,4,6-trienoate
SMILESCOC(=O)/C=C/C=C/C=C/CCNC(=O)[C@@H](C)[C@@H](O)CN
InChIInChI=1S/C15H24N2O4/c1-12(13(18)11-16)15(20)17-10-8-6-4-3-5-7-9-14(19)21-2/h3-7,9,12-13,18H,8,10-11,16H2,1-2H3,(H,17,20)/b5-3+,6-4+,9-7+/t12-,13-/m0/s1
InChIKeyCFVVASUKALCHIX-CGDYRHNGSA-N
MW296.37 g/mol
LogP0.29
Rot. Bonds9

About methyl (2E,4E,6E)-9-[[(2S,3R)-4-amino-3-hydroxy-2-methylbutanoyl]amino]nona-2,4,6-trienoate

methyl (2E,4E,6E)-9-[[(2S,3R)-4-amino-3-hydroxy-2-methylbutanoyl]amino]nona-2,4,6-trienoate (PubChem CID 11973854) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl (2E,4E,6E)-9-[[(2S,3R)-4-amino-3-hydroxy-2-methylbutanoyl]amino]nona-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E)-9-[[(2S,3R)-4-amino-3-hydroxy-2-methylbutanoyl]amino]nona-2,4,6-trienoate
PubChem CID11973854
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Namemethyl (2E,4E,6E)-9-[[(2S,3R)-4-amino-3-hydroxy-2-methylbutanoyl]amino]nona-2,4,6-trienoate
SMILESCOC(=O)/C=C/C=C/C=C/CCNC(=O)[C@@H](C)[C@@H](O)CN
InChIInChI=1S/C15H24N2O4/c1-12(13(18)11-16)15(20)17-10-8-6-4-3-5-7-9-14(19)21-2/h3-7,9,12-13,18H,8,10-11,16H2,1-2H3,(H,17,20)/b5-3+,6-4+,9-7+/t12-,13-/m0/s1
InChIKeyCFVVASUKALCHIX-CGDYRHNGSA-N
XLogP0.29
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 methyl (2E,4E,6E)-9-[[(2S,3R)-4-amino-3-hydroxy-2-methylbutanoyl]amino]nona-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E,6E)-9-[[(2S,3R)-4-amino-3-hydroxy-2-methylbutanoyl]amino]nona-2,4,6-trienoate (CID 11973854) is methyl (2E,4E,6E)-9-[[(2S,3R)-4-amino-3-hydroxy-2-methylbutanoyl]amino]nona-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E,6E)-9-[[(2S,3R)-4-amino-3-hydroxy-2-methylbutanoyl]amino]nona-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E,6E)-9-[[(2S,3R)-4-amino-3-hydroxy-2-methylbutanoyl]amino]nona-2,4,6-trienoate is COC(=O)/C=C/C=C/C=C/CCNC(=O)[C@@H](C)[C@@H](O)CN.
What is the InChIKey of methyl (2E,4E,6E)-9-[[(2S,3R)-4-amino-3-hydroxy-2-methylbutanoyl]amino]nona-2,4,6-trienoate?
The InChIKey is CFVVASUKALCHIX-CGDYRHNGSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-12(13(18)11-16)15(20)17-10-8-6-4-3-5-7-9-14(19)21-2/h3-7,9,12-13,18H,8,10-11,16H2,1-2H3,(H,17,20)/b5-3+,6-4+,9-7+/t12-,13-/m0/s1.
What are the key properties of methyl (2E,4E,6E)-9-[[(2S,3R)-4-amino-3-hydroxy-2-methylbutanoyl]amino]nona-2,4,6-trienoate?
methyl (2E,4E,6E)-9-[[(2S,3R)-4-amino-3-hydroxy-2-methylbutanoyl]amino]nona-2,4,6-trienoate has a molecular weight of 296.37 g/mol, XLogP of 0.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E)-9-[[(2S,3R)-4-amino-3-hydroxy-2-methylbutanoyl]amino]nona-2,4,6-trienoate is sourced from PubChem (CID 11973854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).