[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid

C18H25BN2O3 — CID 3745541

IUPAC[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1cccc2ccccc12)B(O)O
InChIInChI=1S/C18H25BN2O3/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)
InChIKeyYTOBIBVCJFPUEV-UHFFFAOYSA-N
MW328.22 g/mol
LogP1.25
Rot. Bonds7

About [1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid

[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid (PubChem CID 3745541) has the molecular formula C18H25BN2O3 and a molecular weight of 328.22 g/mol. Its IUPAC name is [1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
PubChem CID3745541
Molecular FormulaC18H25BN2O3
Molecular Weight328.22 g/mol
Exact Mass328.20
IUPAC Name[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1cccc2ccccc12)B(O)O
InChIInChI=1S/C18H25BN2O3/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)
InChIKeyYTOBIBVCJFPUEV-UHFFFAOYSA-N
XLogP1.25
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride
CID 54765253
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
[(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid
CID 74765724
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
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 (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
3-amino-4-naphthalen-1-ylbutan-2-one
CID 90132705
[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
CID 102483235
2-amino-4-methyl-N-(naphthalen-1-ylmethyl)pentanamide
CID 62368287
(2R)-2-amino-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide
CID 70832631
(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
CID 11741733

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid?
The IUPAC name of [1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid (CID 3745541) is [1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid is CC(C)CC(NC(=O)C(N)Cc1cccc2ccccc12)B(O)O.
What is the InChIKey of [1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid?
The InChIKey is YTOBIBVCJFPUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O3/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).
What are the key properties of [1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid?
[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid has a molecular weight of 328.22 g/mol, XLogP of 1.25, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 3745541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).