[3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid

C19H17B2F3N4O9 — CID 156876056

IUPAC[3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid
SMILESNC(=O)[C@H](CNC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17B2F3N4O9/c22-19(23,24)13-3-9(4-14-12(13)7-37-21(14)34)17(30)26-6-15(16(25)29)27-18(31)8-1-10(20(32)33)5-11(2-8)28(35)36/h1-5,15,32-34H,6-7H2,(H2,25,29)(H,26,30)(H,27,31)/t15-/m0/s1
InChIKeyJNAGYIUFMWGPHL-HNNXBMFYSA-N
MW523.98 g/mol
LogP-2.48
Rot. Bonds8

About [3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid

[3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid (PubChem CID 156876056) has the molecular formula C19H17B2F3N4O9 and a molecular weight of 523.98 g/mol. Its IUPAC name is [3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid
PubChem CID156876056
Molecular FormulaC19H17B2F3N4O9
Molecular Weight523.98 g/mol
Exact Mass524.11
IUPAC Name[3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid
SMILESNC(=O)[C@H](CNC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17B2F3N4O9/c22-19(23,24)13-3-9(4-14-12(13)7-37-21(14)34)17(30)26-6-15(16(25)29)27-18(31)8-1-10(20(32)33)5-11(2-8)28(35)36/h1-5,15,32-34H,6-7H2,(H2,25,29)(H,26,30)(H,27,31)/t15-/m0/s1
InChIKeyJNAGYIUFMWGPHL-HNNXBMFYSA-N
XLogP-2.48
TPSA214.35 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.98
LogP ≤ 5-2.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid?
The IUPAC name of [3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid (CID 156876056) is [3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid.
What is the SMILES notation for [3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid?
The canonical SMILES for [3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid is NC(=O)[C@H](CNC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid?
The InChIKey is JNAGYIUFMWGPHL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17B2F3N4O9/c22-19(23,24)13-3-9(4-14-12(13)7-37-21(14)34)17(30)26-6-15(16(25)29)27-18(31)8-1-10(20(32)33)5-11(2-8)28(35)36/h1-5,15,32-34H,6-7H2,(H2,25,29)(H,26,30)(H,27,31)/t15-/m0/s1.
What are the key properties of [3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid?
[3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid has a molecular weight of 523.98 g/mol, XLogP of -2.48, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid is sourced from PubChem (CID 156876056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).