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

C13H27BN2O5 — CID 54588590

IUPAC(2R)-2-amino-6-borono-2-[2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
SMILESN[C@](CCCCB(O)O)(CCN1CC[C@@H](CO)C1)C(=O)O
InChIInChI=1S/C13H27BN2O5/c15-13(12(18)19,4-1-2-6-14(20)21)5-8-16-7-3-11(9-16)10-17/h11,17,20-21H,1-10,15H2,(H,18,19)/t11-,13-/m1/s1
InChIKeyOWNOGAZKWRDTSE-DGCLKSJQSA-N
MW302.18 g/mol
LogP-0.88
Rot. Bonds10

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

(2R)-2-amino-6-borono-2-[2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid (PubChem CID 54588590) has the molecular formula C13H27BN2O5 and a molecular weight of 302.18 g/mol. Its IUPAC name is (2R)-2-amino-6-borono-2-[2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-6-borono-2-[2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
PubChem CID54588590
Molecular FormulaC13H27BN2O5
Molecular Weight302.18 g/mol
Exact Mass302.20
IUPAC Name(2R)-2-amino-6-borono-2-[2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
SMILESN[C@](CCCCB(O)O)(CCN1CC[C@@H](CO)C1)C(=O)O
InChIInChI=1S/C13H27BN2O5/c15-13(12(18)19,4-1-2-6-14(20)21)5-8-16-7-3-11(9-16)10-17/h11,17,20-21H,1-10,15H2,(H,18,19)/t11-,13-/m1/s1
InChIKeyOWNOGAZKWRDTSE-DGCLKSJQSA-N
XLogP-0.88
TPSA127.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 5-0.88
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'}

Analyze (2R)-2-amino-6-borono-2-[2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-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-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid?
The IUPAC name of (2R)-2-amino-6-borono-2-[2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid (CID 54588590) is (2R)-2-amino-6-borono-2-[2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid.
What is the SMILES notation for (2R)-2-amino-6-borono-2-[2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid?
The canonical SMILES for (2R)-2-amino-6-borono-2-[2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid is N[C@](CCCCB(O)O)(CCN1CC[C@@H](CO)C1)C(=O)O.
What is the InChIKey of (2R)-2-amino-6-borono-2-[2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid?
The InChIKey is OWNOGAZKWRDTSE-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H27BN2O5/c15-13(12(18)19,4-1-2-6-14(20)21)5-8-16-7-3-11(9-16)10-17/h11,17,20-21H,1-10,15H2,(H,18,19)/t11-,13-/m1/s1.
What are the key properties of (2R)-2-amino-6-borono-2-[2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid?
(2R)-2-amino-6-borono-2-[2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid has a molecular weight of 302.18 g/mol, XLogP of -0.88, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-6-borono-2-[2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid is sourced from PubChem (CID 54588590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).