2-[bromo(triphenyl)-λ5-phosphanyl]ethyl (2S)-2-amino-4-methylpentanoate

C26H31BrNO2P — CID 134977185

IUPAC2-[bromo(triphenyl)-λ5-phosphanyl]ethyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31BrNO2P/c1-21(2)20-25(28)26(29)30-18-19-31(27,22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21,25H,18-20,28H2,1-2H3/t25-/m0/s1
InChIKeyZPFGPBAXKHCDFG-VWLOTQADSA-N
MW500.42 g/mol
LogP4.74
Rot. Bonds9

About 2-[bromo(triphenyl)-λ5-phosphanyl]ethyl (2S)-2-amino-4-methylpentanoate

2-[bromo(triphenyl)-λ5-phosphanyl]ethyl (2S)-2-amino-4-methylpentanoate (PubChem CID 134977185) has the molecular formula C26H31BrNO2P and a molecular weight of 500.42 g/mol. Its IUPAC name is 2-[bromo(triphenyl)-λ5-phosphanyl]ethyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name2-[bromo(triphenyl)-λ5-phosphanyl]ethyl (2S)-2-amino-4-methylpentanoate
PubChem CID134977185
Molecular FormulaC26H31BrNO2P
Molecular Weight500.42 g/mol
Exact Mass499.13
IUPAC Name2-[bromo(triphenyl)-λ5-phosphanyl]ethyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31BrNO2P/c1-21(2)20-25(28)26(29)30-18-19-31(27,22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21,25H,18-20,28H2,1-2H3/t25-/m0/s1
InChIKeyZPFGPBAXKHCDFG-VWLOTQADSA-N
XLogP4.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo(triphenyl)-λ5-phosphanyl]ethyl (2S)-2-amino-4-methylpentanoate?
The IUPAC name of 2-[bromo(triphenyl)-λ5-phosphanyl]ethyl (2S)-2-amino-4-methylpentanoate (CID 134977185) is 2-[bromo(triphenyl)-λ5-phosphanyl]ethyl (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for 2-[bromo(triphenyl)-λ5-phosphanyl]ethyl (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for 2-[bromo(triphenyl)-λ5-phosphanyl]ethyl (2S)-2-amino-4-methylpentanoate is CC(C)C[C@H](N)C(=O)OCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[bromo(triphenyl)-λ5-phosphanyl]ethyl (2S)-2-amino-4-methylpentanoate?
The InChIKey is ZPFGPBAXKHCDFG-VWLOTQADSA-N. The full InChI is InChI=1S/C26H31BrNO2P/c1-21(2)20-25(28)26(29)30-18-19-31(27,22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21,25H,18-20,28H2,1-2H3/t25-/m0/s1.
What are the key properties of 2-[bromo(triphenyl)-λ5-phosphanyl]ethyl (2S)-2-amino-4-methylpentanoate?
2-[bromo(triphenyl)-λ5-phosphanyl]ethyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 500.42 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(triphenyl)-λ5-phosphanyl]ethyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 134977185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).