[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate

C38H44BCl2F2N3O7 — CID 158551672

IUPAC[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)CN(CB(C)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1.CCOC(=O)[C@H](O)CN(N)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C20H24BClFNO4.C18H20ClFN2O3/c1-3-28-20(26)19(25)12-24(13-21(2)27)11-14-4-6-15(7-5-14)17-10-16(22)8-9-18(17)23;1-2-25-18(24)17(23)11-22(21)10-12-3-5-13(6-4-12)15-9-14(19)7-8-16(15)20/h4-10,19,25,27H,3,11-13H2,1-2H3;3-9,17,23H,2,10-11,21H2,1H3/t19-;17-/m11/s1
InChIKeyHPUHQRQMMGKWMK-QNFVJCEESA-N
MW774.50 g/mol
LogP5.77
Rot. Bonds16

About [[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate

[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate (PubChem CID 158551672) has the molecular formula C38H44BCl2F2N3O7 and a molecular weight of 774.50 g/mol. Its IUPAC name is [[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Name[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
PubChem CID158551672
Molecular FormulaC38H44BCl2F2N3O7
Molecular Weight774.50 g/mol
Exact Mass773.26
IUPAC Name[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)CN(CB(C)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1.CCOC(=O)[C@H](O)CN(N)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C20H24BClFNO4.C18H20ClFN2O3/c1-3-28-20(26)19(25)12-24(13-21(2)27)11-14-4-6-15(7-5-14)17-10-16(22)8-9-18(17)23;1-2-25-18(24)17(23)11-22(21)10-12-3-5-13(6-4-12)15-9-14(19)7-8-16(15)20/h4-10,19,25,27H,3,11-13H2,1-2H3;3-9,17,23H,2,10-11,21H2,1H3/t19-;17-/m11/s1
InChIKeyHPUHQRQMMGKWMK-QNFVJCEESA-N
XLogP5.77
TPSA145.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.50
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
CID 86705150
ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
CID 72948620
acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate
CID 159227878
ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 123922584
ethyl (3R)-3-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 149101647
propan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
CID 67972624
ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
CID 118259129
ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
ethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate
CID 126684544
[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid
CID 158499472
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123396021
(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate
CID 157233627

Frequently Asked Questions

What is the IUPAC name of [[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?
The IUPAC name of [[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate (CID 158551672) is [[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate.
What is the SMILES notation for [[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?
The canonical SMILES for [[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate is CCOC(=O)[C@H](O)CN(CB(C)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1.CCOC(=O)[C@H](O)CN(N)Cc1ccc(-c2cc(Cl)ccc2F)cc1.
What is the InChIKey of [[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?
The InChIKey is HPUHQRQMMGKWMK-QNFVJCEESA-N. The full InChI is InChI=1S/C20H24BClFNO4.C18H20ClFN2O3/c1-3-28-20(26)19(25)12-24(13-21(2)27)11-14-4-6-15(7-5-14)17-10-16(22)8-9-18(17)23;1-2-25-18(24)17(23)11-22(21)10-12-3-5-13(6-4-12)15-9-14(19)7-8-16(15)20/h4-10,19,25,27H,3,11-13H2,1-2H3;3-9,17,23H,2,10-11,21H2,1H3/t19-;17-/m11/s1.
What are the key properties of [[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?
[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate has a molecular weight of 774.50 g/mol, XLogP of 5.77, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 158551672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).