[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid

C11H26BN3O3 — CID 74765716

IUPAC[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)B(O)O
InChIInChI=1S/C11H26BN3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10,17-18H,3-7,13-14H2,1-2H3,(H,15,16)/t9-,10-/m0/s1
InChIKeyQMYPVMKYWDWCPT-UWVGGRQHSA-N
MW259.16 g/mol
LogP-1.01
Rot. Bonds9

About [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 74765716) has the molecular formula C11H26BN3O3 and a molecular weight of 259.16 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID74765716
Molecular FormulaC11H26BN3O3
Molecular Weight259.16 g/mol
Exact Mass259.21
IUPAC Name[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)B(O)O
InChIInChI=1S/C11H26BN3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10,17-18H,3-7,13-14H2,1-2H3,(H,15,16)/t9-,10-/m0/s1
InChIKeyQMYPVMKYWDWCPT-UWVGGRQHSA-N
XLogP-1.01
TPSA121.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid
CID 4682588
(2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide
CID 54330338
acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid
CID 56845970
[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid
CID 74765795
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18306476
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 10329066
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44817101
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid
CID 54238921
(2S)-2-(2,6-diaminohexanoylamino)propanoic acid
CID 130447045
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18308854
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18306357

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid (CID 74765716) is [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is QMYPVMKYWDWCPT-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H26BN3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10,17-18H,3-7,13-14H2,1-2H3,(H,15,16)/t9-,10-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 259.16 g/mol, XLogP of -1.01, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 74765716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).