(2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid

C16H25BN2O4 — CID 71600564

IUPAC(2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid
SMILESN[C@](CCCCB(O)O)(CCN1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H25BN2O4/c18-16(15(20)21,7-3-4-9-17(22)23)8-10-19-11-13-5-1-2-6-14(13)12-19/h1-2,5-6,22-23H,3-4,7-12,18H2,(H,20,21)/t16-/m1/s1
InChIKeyLHZVBKDEYOIYGK-MRXNPFEDSA-N
MW320.20 g/mol
LogP0.82
Rot. Bonds9

About (2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid

(2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid (PubChem CID 71600564) has the molecular formula C16H25BN2O4 and a molecular weight of 320.20 g/mol. Its IUPAC name is (2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid
PubChem CID71600564
Molecular FormulaC16H25BN2O4
Molecular Weight320.20 g/mol
Exact Mass320.19
IUPAC Name(2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid
SMILESN[C@](CCCCB(O)O)(CCN1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H25BN2O4/c18-16(15(20)21,7-3-4-9-17(22)23)8-10-19-11-13-5-1-2-6-14(13)12-19/h1-2,5-6,22-23H,3-4,7-12,18H2,(H,20,21)/t16-/m1/s1
InChIKeyLHZVBKDEYOIYGK-MRXNPFEDSA-N
XLogP0.82
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid?
The IUPAC name of (2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid (CID 71600564) is (2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid.
What is the SMILES notation for (2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid?
The canonical SMILES for (2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid is N[C@](CCCCB(O)O)(CCN1Cc2ccccc2C1)C(=O)O.
What is the InChIKey of (2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid?
The InChIKey is LHZVBKDEYOIYGK-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H25BN2O4/c18-16(15(20)21,7-3-4-9-17(22)23)8-10-19-11-13-5-1-2-6-14(13)12-19/h1-2,5-6,22-23H,3-4,7-12,18H2,(H,20,21)/t16-/m1/s1.
What are the key properties of (2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid?
(2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid has a molecular weight of 320.20 g/mol, XLogP of 0.82, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid is sourced from PubChem (CID 71600564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).