(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoic acid

C25H26NO2P — CID 59546424

IUPAC(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](/N=C\c1ccccc1P(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C25H26NO2P/c1-19(2)17-23(25(27)28)26-18-20-11-9-10-16-24(20)29(21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-16,18-19,23H,17H2,1-2H3,(H,27,28)/b26-18-/t23-/m0/s1
InChIKeyQKFXHVSRAWFRTQ-XCOOOMCFSA-N
MW403.46 g/mol
LogP4.36
Rot. Bonds8

About (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoic acid

(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoic acid (PubChem CID 59546424) has the molecular formula C25H26NO2P and a molecular weight of 403.46 g/mol. Its IUPAC name is (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoic acid
PubChem CID59546424
Molecular FormulaC25H26NO2P
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](/N=C\c1ccccc1P(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C25H26NO2P/c1-19(2)17-23(25(27)28)26-18-20-11-9-10-16-24(20)29(21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-16,18-19,23H,17H2,1-2H3,(H,27,28)/b26-18-/t23-/m0/s1
InChIKeyQKFXHVSRAWFRTQ-XCOOOMCFSA-N
XLogP4.36
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoic acid (CID 59546424) is (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoic acid is CC(C)C[C@H](/N=C\c1ccccc1P(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoic acid?
The InChIKey is QKFXHVSRAWFRTQ-XCOOOMCFSA-N. The full InChI is InChI=1S/C25H26NO2P/c1-19(2)17-23(25(27)28)26-18-20-11-9-10-16-24(20)29(21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-16,18-19,23H,17H2,1-2H3,(H,27,28)/b26-18-/t23-/m0/s1.
What are the key properties of (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoic acid?
(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoic acid has a molecular weight of 403.46 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoic acid is sourced from PubChem (CID 59546424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).