(3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C17H23BN2O5 — CID 74762673

IUPAC(3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C17H23BN2O5/c19-12-6-4-10(5-7-12)8-15(21)20-14-9-11-2-1-3-13(17(22)23)16(11)25-18(14)24/h1-3,10,12,14,24H,4-9,19H2,(H,20,21)(H,22,23)/t10?,12?,14-/m0/s1
InChIKeyIDZXQGLHDGFSCV-OVGLSYRBSA-N
MW346.19 g/mol
LogP0.73
Rot. Bonds4

About (3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 74762673) has the molecular formula C17H23BN2O5 and a molecular weight of 346.19 g/mol. Its IUPAC name is (3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID74762673
Molecular FormulaC17H23BN2O5
Molecular Weight346.19 g/mol
Exact Mass346.17
IUPAC Name(3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C17H23BN2O5/c19-12-6-4-10(5-7-12)8-15(21)20-14-9-11-2-1-3-13(17(22)23)16(11)25-18(14)24/h1-3,10,12,14,24H,4-9,19H2,(H,20,21)(H,22,23)/t10?,12?,14-/m0/s1
InChIKeyIDZXQGLHDGFSCV-OVGLSYRBSA-N
XLogP0.73
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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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
3-(2-Acetamido-2-boronoethyl)-2-hydroxybenzoic acid
CID 3477615
(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
(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
(3R)-2-hydroxy-3-[[2-[4-[2-(methanesulfonamido)ethylamino]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76902496
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 74762673) is (3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1.
What is the InChIKey of (3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is IDZXQGLHDGFSCV-OVGLSYRBSA-N. The full InChI is InChI=1S/C17H23BN2O5/c19-12-6-4-10(5-7-12)8-15(21)20-14-9-11-2-1-3-13(17(22)23)16(11)25-18(14)24/h1-3,10,12,14,24H,4-9,19H2,(H,20,21)(H,22,23)/t10?,12?,14-/m0/s1.
What are the key properties of (3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 346.19 g/mol, XLogP of 0.73, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(4-aminocyclohexyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 74762673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).