[(1S)-1-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride

C18H26BClN2O3 — CID 53298434

IUPAC[(1S)-1-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride
SMILESCC(C)C[C@@H](NC(=O)[C@H](N)Cc1cccc2ccccc12)B(O)O.Cl
InChIInChI=1S/C18H25BN2O3.ClH/c1-12(2)10-17(19(23)24)21-18(22)16(20)11-14-8-5-7-13-6-3-4-9-15(13)14;/h3-9,12,16-17,23-24H,10-11,20H2,1-2H3,(H,21,22);1H/t16-,17-;/m1./s1
InChIKeyXNHKOPOMEWQJJQ-GBNZRNLASA-N
MW364.68 g/mol
LogP1.67
Rot. Bonds7

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

[(1S)-1-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride (PubChem CID 53298434) has the molecular formula C18H26BClN2O3 and a molecular weight of 364.68 g/mol. Its IUPAC name is [(1S)-1-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[(1S)-1-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride
PubChem CID53298434
Molecular FormulaC18H26BClN2O3
Molecular Weight364.68 g/mol
Exact Mass364.17
IUPAC Name[(1S)-1-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride
SMILESCC(C)C[C@@H](NC(=O)[C@H](N)Cc1cccc2ccccc12)B(O)O.Cl
InChIInChI=1S/C18H25BN2O3.ClH/c1-12(2)10-17(19(23)24)21-18(22)16(20)11-14-8-5-7-13-6-3-4-9-15(13)14;/h3-9,12,16-17,23-24H,10-11,20H2,1-2H3,(H,21,22);1H/t16-,17-;/m1./s1
InChIKeyXNHKOPOMEWQJJQ-GBNZRNLASA-N
XLogP1.67
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.68
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 [(1S)-1-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride?
The IUPAC name of [(1S)-1-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride (CID 53298434) is [(1S)-1-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride.
What is the SMILES notation for [(1S)-1-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride?
The canonical SMILES for [(1S)-1-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride is CC(C)C[C@@H](NC(=O)[C@H](N)Cc1cccc2ccccc12)B(O)O.Cl.
What is the InChIKey of [(1S)-1-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride?
The InChIKey is XNHKOPOMEWQJJQ-GBNZRNLASA-N. The full InChI is InChI=1S/C18H25BN2O3.ClH/c1-12(2)10-17(19(23)24)21-18(22)16(20)11-14-8-5-7-13-6-3-4-9-15(13)14;/h3-9,12,16-17,23-24H,10-11,20H2,1-2H3,(H,21,22);1H/t16-,17-;/m1./s1.
What are the key properties of [(1S)-1-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride?
[(1S)-1-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride has a molecular weight of 364.68 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride is sourced from PubChem (CID 53298434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).