(3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C20H22BF3N4O9 — CID 147239914

IUPAC(3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)[C@H](O)C(F)(F)F)C(=O)C1=O
InChIInChI=1S/C20H22BF3N4O9/c1-2-27-6-7-28(17(32)16(27)31)19(35)26-12(14(29)20(22,23)24)15(30)25-11-8-9-4-3-5-10(18(33)34)13(9)37-21(11)36/h3-5,11-12,14,29,36H,2,6-8H2,1H3,(H,25,30)(H,26,35)(H,33,34)/t11-,12-,14-/m0/s1
InChIKeyCKOIZTXVZUCKBM-OBJOEFQTSA-N
MW530.22 g/mol
LogP-1.48
Rot. Bonds6

About (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 147239914) has the molecular formula C20H22BF3N4O9 and a molecular weight of 530.22 g/mol. Its IUPAC name is (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID147239914
Molecular FormulaC20H22BF3N4O9
Molecular Weight530.22 g/mol
Exact Mass530.14
IUPAC Name(3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)[C@H](O)C(F)(F)F)C(=O)C1=O
InChIInChI=1S/C20H22BF3N4O9/c1-2-27-6-7-28(17(32)16(27)31)19(35)26-12(14(29)20(22,23)24)15(30)25-11-8-9-4-3-5-10(18(33)34)13(9)37-21(11)36/h3-5,11-12,14,29,36H,2,6-8H2,1H3,(H,25,30)(H,26,35)(H,33,34)/t11-,12-,14-/m0/s1
InChIKeyCKOIZTXVZUCKBM-OBJOEFQTSA-N
XLogP-1.48
TPSA185.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.22
LogP ≤ 5-1.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 147239914) is (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)[C@H](O)C(F)(F)F)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is CKOIZTXVZUCKBM-OBJOEFQTSA-N. The full InChI is InChI=1S/C20H22BF3N4O9/c1-2-27-6-7-28(17(32)16(27)31)19(35)26-12(14(29)20(22,23)24)15(30)25-11-8-9-4-3-5-10(18(33)34)13(9)37-21(11)36/h3-5,11-12,14,29,36H,2,6-8H2,1H3,(H,25,30)(H,26,35)(H,33,34)/t11-,12-,14-/m0/s1.
What are the key properties of (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 530.22 g/mol, XLogP of -1.48, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 147239914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).