(2S)-2,3-bis[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanoic acid

C30H38B2F2N2O8 — CID 174141254

IUPAC(2S)-2,3-bis[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanoic acid
SMILESCC(NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)[C@H](NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)C(=O)O
InChIInChI=1S/C30H38B2F2N2O8/c1-16(35-24(37)17-10-12-19(21(33)14-17)31-41-27(2,3)28(4,5)42-31)23(26(39)40)36-25(38)18-11-13-20(22(34)15-18)32-43-29(6,7)30(8,9)44-32/h10-16,23H,1-9H3,(H,35,37)(H,36,38)(H,39,40)/t16?,23-/m0/s1
InChIKeyAKVCLCHDQWFPLJ-KESSSICBSA-N
MW614.26 g/mol
LogP2.56
Rot. Bonds8

About (2S)-2,3-bis[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanoic acid

(2S)-2,3-bis[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanoic acid (PubChem CID 174141254) has the molecular formula C30H38B2F2N2O8 and a molecular weight of 614.26 g/mol. Its IUPAC name is (2S)-2,3-bis[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2,3-bis[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanoic acid
PubChem CID174141254
Molecular FormulaC30H38B2F2N2O8
Molecular Weight614.26 g/mol
Exact Mass614.28
IUPAC Name(2S)-2,3-bis[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanoic acid
SMILESCC(NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)[C@H](NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)C(=O)O
InChIInChI=1S/C30H38B2F2N2O8/c1-16(35-24(37)17-10-12-19(21(33)14-17)31-41-27(2,3)28(4,5)42-31)23(26(39)40)36-25(38)18-11-13-20(22(34)15-18)32-43-29(6,7)30(8,9)44-32/h10-16,23H,1-9H3,(H,35,37)(H,36,38)(H,39,40)/t16?,23-/m0/s1
InChIKeyAKVCLCHDQWFPLJ-KESSSICBSA-N
XLogP2.56
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.26
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-bis[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-2,3-bis[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanoic acid (CID 174141254) is (2S)-2,3-bis[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2,3-bis[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2,3-bis[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanoic acid is CC(NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)[C@H](NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2,3-bis[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanoic acid?
The InChIKey is AKVCLCHDQWFPLJ-KESSSICBSA-N. The full InChI is InChI=1S/C30H38B2F2N2O8/c1-16(35-24(37)17-10-12-19(21(33)14-17)31-41-27(2,3)28(4,5)42-31)23(26(39)40)36-25(38)18-11-13-20(22(34)15-18)32-43-29(6,7)30(8,9)44-32/h10-16,23H,1-9H3,(H,35,37)(H,36,38)(H,39,40)/t16?,23-/m0/s1.
What are the key properties of (2S)-2,3-bis[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanoic acid?
(2S)-2,3-bis[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanoic acid has a molecular weight of 614.26 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-bis[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 174141254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).