[(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid

C7H17BN2O3 — CID 53362658

IUPAC[(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CN)B(O)O
InChIInChI=1S/C7H17BN2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6,12-13H,3-4,9H2,1-2H3,(H,10,11)/t6-/m0/s1
InChIKeyNTXNJVNYGXQNCQ-LURJTMIESA-N
MW188.04 g/mol
LogP-1.51
Rot. Bonds5

About [(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid

[(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid (PubChem CID 53362658) has the molecular formula C7H17BN2O3 and a molecular weight of 188.04 g/mol. Its IUPAC name is [(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid
PubChem CID53362658
Molecular FormulaC7H17BN2O3
Molecular Weight188.04 g/mol
Exact Mass188.13
IUPAC Name[(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CN)B(O)O
InChIInChI=1S/C7H17BN2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6,12-13H,3-4,9H2,1-2H3,(H,10,11)/t6-/m0/s1
InChIKeyNTXNJVNYGXQNCQ-LURJTMIESA-N
XLogP-1.51
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.04
LogP ≤ 5-1.51
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

[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid
CID 74765716
[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
CID 3744655
[1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 142234996
[(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 174152111
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 13037660
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
[(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 163427321
2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18221153
(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 145455650
[(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 158601120
[(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183873
2-amino-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 93083458

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid (CID 53362658) is [(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)CN)B(O)O.
What is the InChIKey of [(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid?
The InChIKey is NTXNJVNYGXQNCQ-LURJTMIESA-N. The full InChI is InChI=1S/C7H17BN2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6,12-13H,3-4,9H2,1-2H3,(H,10,11)/t6-/m0/s1.
What are the key properties of [(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid?
[(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid has a molecular weight of 188.04 g/mol, XLogP of -1.51, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 53362658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).