3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C20H24BN3O5 — CID 75298880

IUPAC3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCCNCc1ccc(CC(=O)NC2Cc3cccc(C(=O)O)c3OB2O)cc1
InChIInChI=1S/C20H24BN3O5/c22-8-9-23-12-14-6-4-13(5-7-14)10-18(25)24-17-11-15-2-1-3-16(20(26)27)19(15)29-21(17)28/h1-7,17,23,28H,8-12,22H2,(H,24,25)(H,26,27)
InChIKeyQDJQPDRNQNLNAP-UHFFFAOYSA-N
MW397.24 g/mol
LogP0.12
Rot. Bonds8

About 3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 75298880) has the molecular formula C20H24BN3O5 and a molecular weight of 397.24 g/mol. Its IUPAC name is 3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID75298880
Molecular FormulaC20H24BN3O5
Molecular Weight397.24 g/mol
Exact Mass397.18
IUPAC Name3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCCNCc1ccc(CC(=O)NC2Cc3cccc(C(=O)O)c3OB2O)cc1
InChIInChI=1S/C20H24BN3O5/c22-8-9-23-12-14-6-4-13(5-7-14)10-18(25)24-17-11-15-2-1-3-16(20(26)27)19(15)29-21(17)28/h1-7,17,23,28H,8-12,22H2,(H,24,25)(H,26,27)
InChIKeyQDJQPDRNQNLNAP-UHFFFAOYSA-N
XLogP0.12
TPSA133.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 75298880) is 3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCCNCc1ccc(CC(=O)NC2Cc3cccc(C(=O)O)c3OB2O)cc1.
What is the InChIKey of 3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is QDJQPDRNQNLNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BN3O5/c22-8-9-23-12-14-6-4-13(5-7-14)10-18(25)24-17-11-15-2-1-3-16(20(26)27)19(15)29-21(17)28/h1-7,17,23,28H,8-12,22H2,(H,24,25)(H,26,27).
What are the key properties of 3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 397.24 g/mol, XLogP of 0.12, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 75298880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).