(2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid

C17H20BN3O6 — CID 177246833

IUPAC(2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid
SMILESCN(C(=O)CCC[C@H](NC=O)C(=O)O)c1ccc2cc(B(O)O)ccc2n1
InChIInChI=1S/C17H20BN3O6/c1-21(16(23)4-2-3-14(17(24)25)19-10-22)15-8-5-11-9-12(18(26)27)6-7-13(11)20-15/h5-10,14,26-27H,2-4H2,1H3,(H,19,22)(H,24,25)/t14-/m0/s1
InChIKeyIMJRWLCVVATMBS-AWEZNQCLSA-N
MW373.17 g/mol
LogP-0.75
Rot. Bonds9

About (2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid

(2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid (PubChem CID 177246833) has the molecular formula C17H20BN3O6 and a molecular weight of 373.17 g/mol. Its IUPAC name is (2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid
PubChem CID177246833
Molecular FormulaC17H20BN3O6
Molecular Weight373.17 g/mol
Exact Mass373.14
IUPAC Name(2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid
SMILESCN(C(=O)CCC[C@H](NC=O)C(=O)O)c1ccc2cc(B(O)O)ccc2n1
InChIInChI=1S/C17H20BN3O6/c1-21(16(23)4-2-3-14(17(24)25)19-10-22)15-8-5-11-9-12(18(26)27)6-7-13(11)20-15/h5-10,14,26-27H,2-4H2,1H3,(H,19,22)(H,24,25)/t14-/m0/s1
InChIKeyIMJRWLCVVATMBS-AWEZNQCLSA-N
XLogP-0.75
TPSA140.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid?
The IUPAC name of (2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid (CID 177246833) is (2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid.
What is the SMILES notation for (2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid?
The canonical SMILES for (2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid is CN(C(=O)CCC[C@H](NC=O)C(=O)O)c1ccc2cc(B(O)O)ccc2n1.
What is the InChIKey of (2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid?
The InChIKey is IMJRWLCVVATMBS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20BN3O6/c1-21(16(23)4-2-3-14(17(24)25)19-10-22)15-8-5-11-9-12(18(26)27)6-7-13(11)20-15/h5-10,14,26-27H,2-4H2,1H3,(H,19,22)(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid?
(2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid has a molecular weight of 373.17 g/mol, XLogP of -0.75, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid is sourced from PubChem (CID 177246833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).