(2S,3R)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid

C11H23BN2O5 — CID 155589022

IUPAC(2S,3R)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid
SMILESN[C@H](C(=O)O)[C@H](CCCB(O)O)CN1CCOCC1
InChIInChI=1S/C11H23BN2O5/c13-10(11(15)16)9(2-1-3-12(17)18)8-14-4-6-19-7-5-14/h9-10,17-18H,1-8,13H2,(H,15,16)/t9-,10+/m1/s1
InChIKeyLRYBXHHHDSTXLG-ZJUUUORDSA-N
MW274.13 g/mol
LogP-1.40
Rot. Bonds8

About (2S,3R)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid

(2S,3R)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid (PubChem CID 155589022) has the molecular formula C11H23BN2O5 and a molecular weight of 274.13 g/mol. Its IUPAC name is (2S,3R)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid
PubChem CID155589022
Molecular FormulaC11H23BN2O5
Molecular Weight274.13 g/mol
Exact Mass274.17
IUPAC Name(2S,3R)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid
SMILESN[C@H](C(=O)O)[C@H](CCCB(O)O)CN1CCOCC1
InChIInChI=1S/C11H23BN2O5/c13-10(11(15)16)9(2-1-3-12(17)18)8-14-4-6-19-7-5-14/h9-10,17-18H,1-8,13H2,(H,15,16)/t9-,10+/m1/s1
InChIKeyLRYBXHHHDSTXLG-ZJUUUORDSA-N
XLogP-1.40
TPSA116.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid?
The IUPAC name of (2S,3R)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid (CID 155589022) is (2S,3R)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid?
The canonical SMILES for (2S,3R)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid is N[C@H](C(=O)O)[C@H](CCCB(O)O)CN1CCOCC1.
What is the InChIKey of (2S,3R)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid?
The InChIKey is LRYBXHHHDSTXLG-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H23BN2O5/c13-10(11(15)16)9(2-1-3-12(17)18)8-14-4-6-19-7-5-14/h9-10,17-18H,1-8,13H2,(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (2S,3R)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid?
(2S,3R)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid has a molecular weight of 274.13 g/mol, XLogP of -1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid is sourced from PubChem (CID 155589022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).