(2S,3R)-2-amino-6-borono-3-(piperidin-1-ylmethyl)hexanoic acid

C12H25BN2O4 — CID 155589004

IUPAC(2S,3R)-2-amino-6-borono-3-(piperidin-1-ylmethyl)hexanoic acid
SMILESN[C@H](C(=O)O)[C@H](CCCB(O)O)CN1CCCCC1
InChIInChI=1S/C12H25BN2O4/c14-11(12(16)17)10(5-4-6-13(18)19)9-15-7-2-1-3-8-15/h10-11,18-19H,1-9,14H2,(H,16,17)/t10-,11+/m1/s1
InChIKeyYFLUTPDCLKEPJG-MNOVXSKESA-N
MW272.15 g/mol
LogP-0.25
Rot. Bonds8

About (2S,3R)-2-amino-6-borono-3-(piperidin-1-ylmethyl)hexanoic acid

(2S,3R)-2-amino-6-borono-3-(piperidin-1-ylmethyl)hexanoic acid (PubChem CID 155589004) has the molecular formula C12H25BN2O4 and a molecular weight of 272.15 g/mol. Its IUPAC name is (2S,3R)-2-amino-6-borono-3-(piperidin-1-ylmethyl)hexanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-6-borono-3-(piperidin-1-ylmethyl)hexanoic acid
PubChem CID155589004
Molecular FormulaC12H25BN2O4
Molecular Weight272.15 g/mol
Exact Mass272.19
IUPAC Name(2S,3R)-2-amino-6-borono-3-(piperidin-1-ylmethyl)hexanoic acid
SMILESN[C@H](C(=O)O)[C@H](CCCB(O)O)CN1CCCCC1
InChIInChI=1S/C12H25BN2O4/c14-11(12(16)17)10(5-4-6-13(18)19)9-15-7-2-1-3-8-15/h10-11,18-19H,1-9,14H2,(H,16,17)/t10-,11+/m1/s1
InChIKeyYFLUTPDCLKEPJG-MNOVXSKESA-N
XLogP-0.25
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
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)-2-amino-6-borono-3-(piperidin-1-ylmethyl)hexanoic acid?
The IUPAC name of (2S,3R)-2-amino-6-borono-3-(piperidin-1-ylmethyl)hexanoic acid (CID 155589004) is (2S,3R)-2-amino-6-borono-3-(piperidin-1-ylmethyl)hexanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-6-borono-3-(piperidin-1-ylmethyl)hexanoic acid?
The canonical SMILES for (2S,3R)-2-amino-6-borono-3-(piperidin-1-ylmethyl)hexanoic acid is N[C@H](C(=O)O)[C@H](CCCB(O)O)CN1CCCCC1.
What is the InChIKey of (2S,3R)-2-amino-6-borono-3-(piperidin-1-ylmethyl)hexanoic acid?
The InChIKey is YFLUTPDCLKEPJG-MNOVXSKESA-N. The full InChI is InChI=1S/C12H25BN2O4/c14-11(12(16)17)10(5-4-6-13(18)19)9-15-7-2-1-3-8-15/h10-11,18-19H,1-9,14H2,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of (2S,3R)-2-amino-6-borono-3-(piperidin-1-ylmethyl)hexanoic acid?
(2S,3R)-2-amino-6-borono-3-(piperidin-1-ylmethyl)hexanoic acid has a molecular weight of 272.15 g/mol, XLogP of -0.25, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-6-borono-3-(piperidin-1-ylmethyl)hexanoic acid is sourced from PubChem (CID 155589004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).