3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C19H21BFN3O5 — CID 123803381

IUPAC3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCc1cc(CC(=O)NC2Cc3cccc(C(=O)O)c3OB2O)cc(F)c1CN
InChIInChI=1S/C19H21BFN3O5/c21-15-5-10(4-12(8-22)14(15)9-23)6-17(25)24-16-7-11-2-1-3-13(19(26)27)18(11)29-20(16)28/h1-5,16,28H,6-9,22-23H2,(H,24,25)(H,26,27)
InChIKeySHTVXRMHPHRZDK-UHFFFAOYSA-N
MW401.20 g/mol
LogP0.12
Rot. Bonds6

About 3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 123803381) has the molecular formula C19H21BFN3O5 and a molecular weight of 401.20 g/mol. Its IUPAC name is 3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID123803381
Molecular FormulaC19H21BFN3O5
Molecular Weight401.20 g/mol
Exact Mass401.16
IUPAC Name3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCc1cc(CC(=O)NC2Cc3cccc(C(=O)O)c3OB2O)cc(F)c1CN
InChIInChI=1S/C19H21BFN3O5/c21-15-5-10(4-12(8-22)14(15)9-23)6-17(25)24-16-7-11-2-1-3-13(19(26)27)18(11)29-20(16)28/h1-5,16,28H,6-9,22-23H2,(H,24,25)(H,26,27)
InChIKeySHTVXRMHPHRZDK-UHFFFAOYSA-N
XLogP0.12
TPSA147.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Taniborbactam
CID 76902493
Ledaborbactam
CID 138455079
(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
CID 121488102
(3R)-3-[[4-[(2-aminoethylamino)methyl]benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 49832165
(3R)-3-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 49832999
(R)-3-(2-(trans-4-aminocyclohexyl)acetamido)-2-hydroxy-3,4-dihydro-2H-benzo[e][1,2]oxaborinine-8-carboxylic acid
CID 74762673
(3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76900596
(3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901722
(R)-2-hydroxy-3-(2-(trans-4-(2-(methylamino)ethylamino)cyclohexyl)acetamido)-3,4-dihydro-2H-benzo[e][1,2]oxaborinine-8-carboxylic acid
CID 76902684
(3R)-3-[[2-[4-(3-aminopropylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76902879
(3R)-3-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76903437
(R)-2-hydroxy-3-(2-(trans-4-(2-hydroxyethylamino)cyclohexyl)acetamido)-3,4-dihydro-2H-benzo[e][1,2]oxaborinine-8-carboxylic acid
CID 86722953

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 123803381) is 3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCc1cc(CC(=O)NC2Cc3cccc(C(=O)O)c3OB2O)cc(F)c1CN.
What is the InChIKey of 3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is SHTVXRMHPHRZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BFN3O5/c21-15-5-10(4-12(8-22)14(15)9-23)6-17(25)24-16-7-11-2-1-3-13(19(26)27)18(11)29-20(16)28/h1-5,16,28H,6-9,22-23H2,(H,24,25)(H,26,27).
What are the key properties of 3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 401.20 g/mol, XLogP of 0.12, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 123803381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).