2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid

C12H24BN3O5 — CID 147665050

IUPAC2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid
SMILESCOC(=O)[C@@]1(N)C[C@H](CCB(O)O)CN(C(=O)[C@H](C)N)C1
InChIInChI=1S/C12H24BN3O5/c1-8(14)10(17)16-6-9(3-4-13(19)20)5-12(15,7-16)11(18)21-2/h8-9,19-20H,3-7,14-15H2,1-2H3/t8-,9-,12+/m0/s1
InChIKeyGMDAKPPZOVCIFT-HOTUBEGUSA-N
MW301.15 g/mol
LogP-2.08
Rot. Bonds5

About 2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid

2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid (PubChem CID 147665050) has the molecular formula C12H24BN3O5 and a molecular weight of 301.15 g/mol. Its IUPAC name is 2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid.

Molecular Properties

Compound Name2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid
PubChem CID147665050
Molecular FormulaC12H24BN3O5
Molecular Weight301.15 g/mol
Exact Mass301.18
IUPAC Name2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid
SMILESCOC(=O)[C@@]1(N)C[C@H](CCB(O)O)CN(C(=O)[C@H](C)N)C1
InChIInChI=1S/C12H24BN3O5/c1-8(14)10(17)16-6-9(3-4-13(19)20)5-12(15,7-16)11(18)21-2/h8-9,19-20H,3-7,14-15H2,1-2H3/t8-,9-,12+/m0/s1
InChIKeyGMDAKPPZOVCIFT-HOTUBEGUSA-N
XLogP-2.08
TPSA139.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic 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 2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid?
The IUPAC name of 2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid (CID 147665050) is 2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid.
What is the SMILES notation for 2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid?
The canonical SMILES for 2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid is COC(=O)[C@@]1(N)C[C@H](CCB(O)O)CN(C(=O)[C@H](C)N)C1.
What is the InChIKey of 2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid?
The InChIKey is GMDAKPPZOVCIFT-HOTUBEGUSA-N. The full InChI is InChI=1S/C12H24BN3O5/c1-8(14)10(17)16-6-9(3-4-13(19)20)5-12(15,7-16)11(18)21-2/h8-9,19-20H,3-7,14-15H2,1-2H3/t8-,9-,12+/m0/s1.
What are the key properties of 2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid?
2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid has a molecular weight of 301.15 g/mol, XLogP of -2.08, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid is sourced from PubChem (CID 147665050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).