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

C17H17BN2O5 — CID 142473761

IUPAC(3R)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1
InChIInChI=1S/C17H17BN2O5/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)25-18(14)24/h1-7,14,24H,8-9,19H2,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyIYRRPBDRRHYOLY-AWEZNQCLSA-N
MW340.14 g/mol
LogP0.60
Rot. Bonds4

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

(3R)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 142473761) has the molecular formula C17H17BN2O5 and a molecular weight of 340.14 g/mol. Its IUPAC name is (3R)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID142473761
Molecular FormulaC17H17BN2O5
Molecular Weight340.14 g/mol
Exact Mass340.12
IUPAC Name(3R)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1
InChIInChI=1S/C17H17BN2O5/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)25-18(14)24/h1-7,14,24H,8-9,19H2,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyIYRRPBDRRHYOLY-AWEZNQCLSA-N
XLogP0.60
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 142473761) is (3R)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1.
What is the InChIKey of (3R)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is IYRRPBDRRHYOLY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17BN2O5/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)25-18(14)24/h1-7,14,24H,8-9,19H2,(H,20,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (3R)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 340.14 g/mol, XLogP of 0.60, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 142473761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).