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

C18H25BN2O3 — CID 5351432

IUPAC[(1R)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](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)/t16-,17-/m0/s1
InChIKeyYTOBIBVCJFPUEV-IRXDYDNUSA-N
MW328.22 g/mol
LogP1.25
Rot. Bonds7

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

[(1R)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 5351432) has the molecular formula C18H25BN2O3 and a molecular weight of 328.22 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID5351432
Molecular FormulaC18H25BN2O3
Molecular Weight328.22 g/mol
Exact Mass328.20
IUPAC Name[(1R)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](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)/t16-,17-/m0/s1
InChIKeyYTOBIBVCJFPUEV-IRXDYDNUSA-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

S 20928
CID 127856
N-(3-((4-((3-Aminopropyl)amino)butyl)amino)propyl)-1-naphthaleneacetamide
CID 129695
KB R8301
CID 10047585
Ac-Phe-Phe-NH2
CID 11100291
N-[1-[(1-amino-1-oxopropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 21881944
(2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide
CID 44583190
N-{3-methyl-1-oxo-1-[(2-phenylethyl)amino]butan-2-yl}cyclohexanecarboxamide
CID 16003386
N-(2-Aminoethyl)-1-naphthylacetamide hydrochloride
CID 3056271
Tapi-0
CID 9955704
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(naphthalen-2-yl)ethyl]carbamate
CID 11523212
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(naphthalen-1-yl)ethyl]carbamate
CID 11710096
cyclo(-D-Ala-D-Arg-L-Arg-L-Nal-Gly-)
CID 44418868

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 5351432) is [(1R)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cccc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is YTOBIBVCJFPUEV-IRXDYDNUSA-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)/t16-,17-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-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 [(1R)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 5351432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).