[(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride

C19H26BClN2O4 — CID 54765253

IUPAC[(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride
SMILESCC(C)C[C@H](NC(=O)[C@H](N)Cc1cccc2ccccc12)C(=O)B(O)O.Cl
InChIInChI=1S/C19H25BN2O4.ClH/c1-12(2)10-17(18(23)20(25)26)22-19(24)16(21)11-14-8-5-7-13-6-3-4-9-15(13)14;/h3-9,12,16-17,25-26H,10-11,21H2,1-2H3,(H,22,24);1H/t16-,17+;/m1./s1
InChIKeyHYJGKSWPEICHMS-PPPUBMIESA-N
MW392.69 g/mol
LogP1.24
Rot. Bonds8

About [(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride

[(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride (PubChem CID 54765253) has the molecular formula C19H26BClN2O4 and a molecular weight of 392.69 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride
PubChem CID54765253
Molecular FormulaC19H26BClN2O4
Molecular Weight392.69 g/mol
Exact Mass392.17
IUPAC Name[(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride
SMILESCC(C)C[C@H](NC(=O)[C@H](N)Cc1cccc2ccccc12)C(=O)B(O)O.Cl
InChIInChI=1S/C19H25BN2O4.ClH/c1-12(2)10-17(18(23)20(25)26)22-19(24)16(21)11-14-8-5-7-13-6-3-4-9-15(13)14;/h3-9,12,16-17,25-26H,10-11,21H2,1-2H3,(H,22,24);1H/t16-,17+;/m1./s1
InChIKeyHYJGKSWPEICHMS-PPPUBMIESA-N
XLogP1.24
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.69
LogP ≤ 51.24
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

[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
CID 3745541
methyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate;hydrochloride
CID 70440595
methyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
CID 70440596
(2S)-2-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylpentanamide
CID 140518585
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
3-amino-4-naphthalen-1-ylbutan-2-one
CID 90132705
[(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid
CID 176661845
(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide
CID 140518639
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 25167895
(2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-aminopropanoyl]indol-3-yl]propanoyl]amino]-4-methylpentanoic acid
CID 56989403

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride?
The IUPAC name of [(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride (CID 54765253) is [(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride.
What is the SMILES notation for [(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride?
The canonical SMILES for [(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride is CC(C)C[C@H](NC(=O)[C@H](N)Cc1cccc2ccccc12)C(=O)B(O)O.Cl.
What is the InChIKey of [(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride?
The InChIKey is HYJGKSWPEICHMS-PPPUBMIESA-N. The full InChI is InChI=1S/C19H25BN2O4.ClH/c1-12(2)10-17(18(23)20(25)26)22-19(24)16(21)11-14-8-5-7-13-6-3-4-9-15(13)14;/h3-9,12,16-17,25-26H,10-11,21H2,1-2H3,(H,22,24);1H/t16-,17+;/m1./s1.
What are the key properties of [(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride?
[(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride has a molecular weight of 392.69 g/mol, XLogP of 1.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride is sourced from PubChem (CID 54765253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).