(2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide

C15H22BrF2N2O4P — CID 58918852

IUPAC(2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(C[C@H](N)C(=O)NC)cc1Br
InChIInChI=1S/C15H22BrF2N2O4P/c1-4-23-25(22,24-5-2)15(17,18)11-7-6-10(8-12(11)16)9-13(19)14(21)20-3/h6-8,13H,4-5,9,19H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyOZPXGJOIPWIAGV-ZDUSSCGKSA-N
MW443.23 g/mol
LogP3.38
Rot. Bonds9

About (2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide

(2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide (PubChem CID 58918852) has the molecular formula C15H22BrF2N2O4P and a molecular weight of 443.23 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide
PubChem CID58918852
Molecular FormulaC15H22BrF2N2O4P
Molecular Weight443.23 g/mol
Exact Mass442.05
IUPAC Name(2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(C[C@H](N)C(=O)NC)cc1Br
InChIInChI=1S/C15H22BrF2N2O4P/c1-4-23-25(22,24-5-2)15(17,18)11-7-6-10(8-12(11)16)9-13(19)14(21)20-3/h6-8,13H,4-5,9,19H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyOZPXGJOIPWIAGV-ZDUSSCGKSA-N
XLogP3.38
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.23
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-methylphenyl]-N,2-dimethylpropanamide
CID 58918877
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
2-amino-3-(4-tert-butylphenyl)-N-methylpropanamide
CID 116850478
[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid
CID 11681703
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 116850489
3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
CID 107336752
(2S)-2-amino-N-(diethoxyphosphorylmethyl)-3-phenylpropanamide
CID 149250728
methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate
CID 11523545
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
(3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one
CID 90194120
[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 59893427

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide (CID 58918852) is (2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide is CCOP(=O)(OCC)C(F)(F)c1ccc(C[C@H](N)C(=O)NC)cc1Br.
What is the InChIKey of (2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide?
The InChIKey is OZPXGJOIPWIAGV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22BrF2N2O4P/c1-4-23-25(22,24-5-2)15(17,18)11-7-6-10(8-12(11)16)9-13(19)14(21)20-3/h6-8,13H,4-5,9,19H2,1-3H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide?
(2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide has a molecular weight of 443.23 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide is sourced from PubChem (CID 58918852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).