(4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

C17H18BN2O6- — CID 121488102

IUPAC(4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
SMILESNCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3O[B-]2(O)O)cc1
InChIInChI=1S/C17H18BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,14,24-25H,8-9,19H2,(H,20,21)(H,22,23)/q-1/t14-/m0/s1
InChIKeyQLXKUYDHLJOWQG-AWEZNQCLSA-N
MW357.15 g/mol
LogP0.04
Rot. Bonds4

About (4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

(4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid (PubChem CID 121488102) has the molecular formula C17H18BN2O6- and a molecular weight of 357.15 g/mol. Its IUPAC name is (4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
PubChem CID121488102
Molecular FormulaC17H18BN2O6-
Molecular Weight357.15 g/mol
Exact Mass357.13
IUPAC Name(4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
SMILESNCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3O[B-]2(O)O)cc1
InChIInChI=1S/C17H18BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,14,24-25H,8-9,19H2,(H,20,21)(H,22,23)/q-1/t14-/m0/s1
InChIKeyQLXKUYDHLJOWQG-AWEZNQCLSA-N
XLogP0.04
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
The IUPAC name of (4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid (CID 121488102) is (4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid.
What is the SMILES notation for (4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
The canonical SMILES for (4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid is NCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3O[B-]2(O)O)cc1.
What is the InChIKey of (4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
The InChIKey is QLXKUYDHLJOWQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,14,24-25H,8-9,19H2,(H,20,21)(H,22,23)/q-1/t14-/m0/s1.
What are the key properties of (4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
(4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid has a molecular weight of 357.15 g/mol, XLogP of 0.04, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[4-(aminomethyl)benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid is sourced from PubChem (CID 121488102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).