(2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid

C8H19BN2O4 — CID 155588999

IUPAC(2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid
SMILESCN[C@H](C(=O)O)[C@@H](CN)CCCB(O)O
InChIInChI=1S/C8H19BN2O4/c1-11-7(8(12)13)6(5-10)3-2-4-9(14)15/h6-7,11,14-15H,2-5,10H2,1H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyFANYGRSXSSWYKR-RQJHMYQMSA-N
MW218.06 g/mol
LogP-1.51
Rot. Bonds8

About (2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid

(2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid (PubChem CID 155588999) has the molecular formula C8H19BN2O4 and a molecular weight of 218.06 g/mol. Its IUPAC name is (2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid
PubChem CID155588999
Molecular FormulaC8H19BN2O4
Molecular Weight218.06 g/mol
Exact Mass218.14
IUPAC Name(2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid
SMILESCN[C@H](C(=O)O)[C@@H](CN)CCCB(O)O
InChIInChI=1S/C8H19BN2O4/c1-11-7(8(12)13)6(5-10)3-2-4-9(14)15/h6-7,11,14-15H,2-5,10H2,1H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyFANYGRSXSSWYKR-RQJHMYQMSA-N
XLogP-1.51
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.06
LogP ≤ 5-1.51
H-Bond Donors ≤ 55
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 (2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid?
The IUPAC name of (2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid (CID 155588999) is (2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid.
What is the SMILES notation for (2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid?
The canonical SMILES for (2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid is CN[C@H](C(=O)O)[C@@H](CN)CCCB(O)O.
What is the InChIKey of (2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid?
The InChIKey is FANYGRSXSSWYKR-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H19BN2O4/c1-11-7(8(12)13)6(5-10)3-2-4-9(14)15/h6-7,11,14-15H,2-5,10H2,1H3,(H,12,13)/t6-,7+/m1/s1.
What are the key properties of (2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid?
(2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid has a molecular weight of 218.06 g/mol, XLogP of -1.51, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid is sourced from PubChem (CID 155588999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).