(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate

C25H25NO2P- — CID 59546419

IUPAC(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](/N=C/c1ccccc1P(c1ccccc1)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C25H26NO2P/c1-25(2,3)23(24(27)28)26-18-19-12-10-11-17-22(19)29(20-13-6-4-7-14-20)21-15-8-5-9-16-21/h4-18,23H,1-3H3,(H,27,28)/p-1/b26-18+/t23-/m1/s1
InChIKeyKBBVVRIYDFHDPN-ZCBHOAFYSA-M
MW402.45 g/mol
LogP3.03
Rot. Bonds6

About (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate

(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate (PubChem CID 59546419) has the molecular formula C25H25NO2P- and a molecular weight of 402.45 g/mol. Its IUPAC name is (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate
PubChem CID59546419
Molecular FormulaC25H25NO2P-
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](/N=C/c1ccccc1P(c1ccccc1)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C25H26NO2P/c1-25(2,3)23(24(27)28)26-18-19-12-10-11-17-22(19)29(20-13-6-4-7-14-20)21-15-8-5-9-16-21/h4-18,23H,1-3H3,(H,27,28)/p-1/b26-18+/t23-/m1/s1
InChIKeyKBBVVRIYDFHDPN-ZCBHOAFYSA-M
XLogP3.03
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate?
The IUPAC name of (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate (CID 59546419) is (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate.
What is the SMILES notation for (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate?
The canonical SMILES for (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate is CC(C)(C)[C@H](/N=C/c1ccccc1P(c1ccccc1)c1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate?
The InChIKey is KBBVVRIYDFHDPN-ZCBHOAFYSA-M. The full InChI is InChI=1S/C25H26NO2P/c1-25(2,3)23(24(27)28)26-18-19-12-10-11-17-22(19)29(20-13-6-4-7-14-20)21-15-8-5-9-16-21/h4-18,23H,1-3H3,(H,27,28)/p-1/b26-18+/t23-/m1/s1.
What are the key properties of (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate?
(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate has a molecular weight of 402.45 g/mol, XLogP of 3.03, 6 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]-3,3-dimethylbutanoate is sourced from PubChem (CID 59546419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).