(2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid

C28H46N2O4 — CID 164518129

IUPAC(2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid
SMILESCCN(CC)[C@@](CC(C)C)(C(=O)O)c1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC
InChIInChI=1S/C28H46N2O4/c1-8-30(9-2)28(27(32)33,19-22(5)6)24-17-16-23(18-25(24)34-7)20-29-26(31)15-13-11-10-12-14-21(3)4/h12,14,16-18,21-22H,8-11,13,15,19-20H2,1-7H3,(H,29,31)(H,32,33)/b14-12+/t28-/m1/s1
InChIKeyLZEMNFVSVMXLFZ-WOWPOYAISA-N
MW474.69 g/mol
LogP5.75
Rot. Bonds16

About (2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid

(2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid (PubChem CID 164518129) has the molecular formula C28H46N2O4 and a molecular weight of 474.69 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid
PubChem CID164518129
Molecular FormulaC28H46N2O4
Molecular Weight474.69 g/mol
Exact Mass474.35
IUPAC Name(2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid
SMILESCCN(CC)[C@@](CC(C)C)(C(=O)O)c1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC
InChIInChI=1S/C28H46N2O4/c1-8-30(9-2)28(27(32)33,19-22(5)6)24-17-16-23(18-25(24)34-7)20-29-26(31)15-13-11-10-12-14-21(3)4/h12,14,16-18,21-22H,8-11,13,15,19-20H2,1-7H3,(H,29,31)(H,32,33)/b14-12+/t28-/m1/s1
InChIKeyLZEMNFVSVMXLFZ-WOWPOYAISA-N
XLogP5.75
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid with MolForge

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Related Compounds

2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid
CID 175117743
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358657
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite
CID 145358669
8-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]non-6-enamide
CID 162817846
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate
CID 130380983
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid (CID 164518129) is (2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid is CCN(CC)[C@@](CC(C)C)(C(=O)O)c1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC.
What is the InChIKey of (2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid?
The InChIKey is LZEMNFVSVMXLFZ-WOWPOYAISA-N. The full InChI is InChI=1S/C28H46N2O4/c1-8-30(9-2)28(27(32)33,19-22(5)6)24-17-16-23(18-25(24)34-7)20-29-26(31)15-13-11-10-12-14-21(3)4/h12,14,16-18,21-22H,8-11,13,15,19-20H2,1-7H3,(H,29,31)(H,32,33)/b14-12+/t28-/m1/s1.
What are the key properties of (2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid?
(2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid has a molecular weight of 474.69 g/mol, XLogP of 5.75, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 164518129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).