[(1R)-1-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid

C13H22BN3O3 — CID 44583069

IUPAC[(1R)-1-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1cccnc1)B(O)O
InChIInChI=1S/C13H22BN3O3/c1-9(2)6-12(14(19)20)17-13(18)11(15)7-10-4-3-5-16-8-10/h3-5,8-9,11-12,19-20H,6-7,15H2,1-2H3,(H,17,18)/t11-,12-/m0/s1
InChIKeySGDWSAGHEWEPON-RYUDHWBXSA-N
MW279.15 g/mol
LogP-0.51
Rot. Bonds7

About [(1R)-1-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 44583069) has the molecular formula C13H22BN3O3 and a molecular weight of 279.15 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID44583069
Molecular FormulaC13H22BN3O3
Molecular Weight279.15 g/mol
Exact Mass279.18
IUPAC Name[(1R)-1-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1cccnc1)B(O)O
InChIInChI=1S/C13H22BN3O3/c1-9(2)6-12(14(19)20)17-13(18)11(15)7-10-4-3-5-16-8-10/h3-5,8-9,11-12,19-20H,6-7,15H2,1-2H3,(H,17,18)/t11-,12-/m0/s1
InChIKeySGDWSAGHEWEPON-RYUDHWBXSA-N
XLogP-0.51
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Norcotinine
CID 413
CR665
CID 25030387
Demethylcotinine
CID 92223
Ari-3099
CID 71655266
CID 24861238
CID 24861238
3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 871256
2-phenyl-N-pyridin-3-ylbutanamide
CID 4047159
N-{2-methyl-1-[(pyridin-4-ylamino)carbonyl]propyl}cyclohexanecarboxamide
CID 3240382
3-phenyl-N-pyridin-3-ylpropanamide
CID 683950
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-3-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895814
(1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
CID 134817505
(Phenylalaninyl-prolinyl)-(2-(pyridin-4-ylamino)-ethyl)-amine
CID 23586040

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 44583069) is [(1R)-1-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cccnc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is SGDWSAGHEWEPON-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H22BN3O3/c1-9(2)6-12(14(19)20)17-13(18)11(15)7-10-4-3-5-16-8-10/h3-5,8-9,11-12,19-20H,6-7,15H2,1-2H3,(H,17,18)/t11-,12-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 279.15 g/mol, XLogP of -0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 44583069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).