2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S,3S)-2-amino-3-methylpentanoate

C21H29BrNO2P — CID 134978010

IUPAC2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OCCP(C)(Br)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H29BrNO2P/c1-4-17(2)20(23)21(24)25-15-16-26(3,22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,20H,4,15-16,23H2,1-3H3/t17-,20-/m0/s1
InChIKeyFTIAXCCSQVRIMX-PXNSSMCTSA-N
MW438.35 g/mol
LogP4.05
Rot. Bonds8

About 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S,3S)-2-amino-3-methylpentanoate

2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 134978010) 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,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S,3S)-2-amino-3-methylpentanoate
PubChem CID134978010
Molecular FormulaC21H29BrNO2P
Molecular Weight438.35 g/mol
Exact Mass437.11
IUPAC Name2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OCCP(C)(Br)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H29BrNO2P/c1-4-17(2)20(23)21(24)25-15-16-26(3,22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,20H,4,15-16,23H2,1-3H3/t17-,20-/m0/s1
InChIKeyFTIAXCCSQVRIMX-PXNSSMCTSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S,3S)-2-amino-3-methylpentanoate (CID 134978010) is 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S,3S)-2-amino-3-methylpentanoate is CC[C@H](C)[C@H](N)C(=O)OCCP(C)(Br)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is FTIAXCCSQVRIMX-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H29BrNO2P/c1-4-17(2)20(23)21(24)25-15-16-26(3,22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,20H,4,15-16,23H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of 2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S,3S)-2-amino-3-methylpentanoate?
2-(bromo-methyl-diphenyl-λ5-phosphanyl)ethyl (2S,3S)-2-amino-3-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,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 134978010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).