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

C19H27BN2O6 — CID 86722953

IUPAC(3R)-2-hydroxy-3-[[2-[4-(2-hydroxyethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CC1CCC(NCCO)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C19H27BN2O6/c23-9-8-21-14-6-4-12(5-7-14)10-17(24)22-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,21,23,27H,4-11H2,(H,22,24)(H,25,26)/t12?,14?,16-/m0/s1
InChIKeyRAXYJZPKNUPIED-PXCJXSSVSA-N
MW390.25 g/mol
LogP0.35
Rot. Bonds7

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

(3R)-2-hydroxy-3-[[2-[4-(2-hydroxyethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 86722953) has the molecular formula C19H27BN2O6 and a molecular weight of 390.25 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[2-[4-(2-hydroxyethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[[2-[4-(2-hydroxyethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID86722953
Molecular FormulaC19H27BN2O6
Molecular Weight390.25 g/mol
Exact Mass390.20
IUPAC Name(3R)-2-hydroxy-3-[[2-[4-(2-hydroxyethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CC1CCC(NCCO)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C19H27BN2O6/c23-9-8-21-14-6-4-12(5-7-14)10-17(24)22-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,21,23,27H,4-11H2,(H,22,24)(H,25,26)/t12?,14?,16-/m0/s1
InChIKeyRAXYJZPKNUPIED-PXCJXSSVSA-N
XLogP0.35
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 50.35
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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[[2-[4-(2-hydroxyethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[[2-[4-(2-hydroxyethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 86722953) is (3R)-2-hydroxy-3-[[2-[4-(2-hydroxyethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-[[2-[4-(2-hydroxyethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[[2-[4-(2-hydroxyethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(CC1CCC(NCCO)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-2-hydroxy-3-[[2-[4-(2-hydroxyethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is RAXYJZPKNUPIED-PXCJXSSVSA-N. The full InChI is InChI=1S/C19H27BN2O6/c23-9-8-21-14-6-4-12(5-7-14)10-17(24)22-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,21,23,27H,4-11H2,(H,22,24)(H,25,26)/t12?,14?,16-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-[[2-[4-(2-hydroxyethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[[2-[4-(2-hydroxyethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 390.25 g/mol, XLogP of 0.35, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[[2-[4-(2-hydroxyethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 86722953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).