2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate

C21H29BrNO2P — CID 134977831

IUPAC2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OCCP(C)(Br)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H29BrNO2P/c1-17(2)16-20(23)21(24)25-14-15-26(3,22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,20H,14-16,23H2,1-3H3/t20-/m0/s1
InChIKeyMLVSOPVKRJTRRL-FQEVSTJZSA-N
MW438.35 g/mol
LogP4.05
Rot. Bonds8

About 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate

2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate (PubChem CID 134977831) has the molecular formula C21H29BrNO2P and a molecular weight of 438.35 g/mol. Its IUPAC name is 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate
PubChem CID134977831
Molecular FormulaC21H29BrNO2P
Molecular Weight438.35 g/mol
Exact Mass437.11
IUPAC Name2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OCCP(C)(Br)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H29BrNO2P/c1-17(2)16-20(23)21(24)25-14-15-26(3,22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,20H,14-16,23H2,1-3H3/t20-/m0/s1
InChIKeyMLVSOPVKRJTRRL-FQEVSTJZSA-N
XLogP4.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate?
The IUPAC name of 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate (CID 134977831) is 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate is CC(C)C[C@H](N)C(=O)OCCP(C)(Br)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate?
The InChIKey is MLVSOPVKRJTRRL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H29BrNO2P/c1-17(2)16-20(23)21(24)25-14-15-26(3,22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,20H,14-16,23H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate?
2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 438.35 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 134977831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).