(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoate

C25H25NO2P- — CID 59546423

IUPAC(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoate
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)/p-1/b26-18-/t23-/m0/s1
InChIKeyQKFXHVSRAWFRTQ-XCOOOMCFSA-M
MW402.45 g/mol
LogP3.03
Rot. Bonds8

About (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoate

(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoate (PubChem CID 59546423) has the molecular formula C25H25NO2P- and a molecular weight of 402.45 g/mol. Its IUPAC name is (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoate
PubChem CID59546423
Molecular FormulaC25H25NO2P-
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoate
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)/p-1/b26-18-/t23-/m0/s1
InChIKeyQKFXHVSRAWFRTQ-XCOOOMCFSA-M
XLogP3.03
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium (2S)-2-[(E)-{[2-(diphenylphosphanyl)phenyl]methylidene}amino]-3,3-dimethylbutanoate
CID 49793473
potassium (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoate
CID 127037155
Pentanoic acid, 2-(benzylideneamino)-4-methyl-, methyl ester
CID 599873
Methyl 2,5-bis(benzylideneamino)pentanoate
CID 13254200
2,5-Bis(benzylideneamino)pentanoic acid
CID 19851101
(S,E)-2-((2-(Diphenylphosphanyl)benzylidene)amino)-3,3-dimethylbutanoic acid
CID 49793474
Methyl (2s,3s)-2-(diphenylmethylideneamino)-3-methylpentanoate
CID 129750754
methyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate
CID 134938872
methyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate
CID 14703994
5-Hexenoic acid, 2-[(phenylmethylene)amino]-, methyl ester
CID 12039461
2-(Benzylideneamino)-4-methylpentanoic acid
CID 12060382
Ethyl 2,5-bis(benzylideneamino)pentanoate
CID 13264502

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoate (CID 59546423) is (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoate 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-methylpentanoate?
The InChIKey is QKFXHVSRAWFRTQ-XCOOOMCFSA-M. 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)/p-1/b26-18-/t23-/m0/s1.
What are the key properties of (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoate?
(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoate has a molecular weight of 402.45 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-4-methylpentanoate is sourced from PubChem (CID 59546423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).