[(1R)-1-[[(2S)-2,4-diaminobutanoyl]amino]pentyl]boronic acid

C9H22BN3O3 — CID 11608317

IUPAC[(1R)-1-[[(2S)-2,4-diaminobutanoyl]amino]pentyl]boronic acid
SMILESCCCC[C@H](NC(=O)[C@@H](N)CCN)B(O)O
InChIInChI=1S/C9H22BN3O3/c1-2-3-4-8(10(15)16)13-9(14)7(12)5-6-11/h7-8,15-16H,2-6,11-12H2,1H3,(H,13,14)/t7-,8-/m0/s1
InChIKeyJAXKDVVQQUKJKR-YUMQZZPRSA-N
MW231.10 g/mol
LogP-1.65
Rot. Bonds8

About [(1R)-1-[[(2S)-2,4-diaminobutanoyl]amino]pentyl]boronic acid

[(1R)-1-[[(2S)-2,4-diaminobutanoyl]amino]pentyl]boronic acid (PubChem CID 11608317) has the molecular formula C9H22BN3O3 and a molecular weight of 231.10 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2,4-diaminobutanoyl]amino]pentyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2,4-diaminobutanoyl]amino]pentyl]boronic acid
PubChem CID11608317
Molecular FormulaC9H22BN3O3
Molecular Weight231.10 g/mol
Exact Mass231.18
IUPAC Name[(1R)-1-[[(2S)-2,4-diaminobutanoyl]amino]pentyl]boronic acid
SMILESCCCC[C@H](NC(=O)[C@@H](N)CCN)B(O)O
InChIInChI=1S/C9H22BN3O3/c1-2-3-4-8(10(15)16)13-9(14)7(12)5-6-11/h7-8,15-16H,2-6,11-12H2,1H3,(H,13,14)/t7-,8-/m0/s1
InChIKeyJAXKDVVQQUKJKR-YUMQZZPRSA-N
XLogP-1.65
TPSA121.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.10
LogP ≤ 5-1.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Val-boroAla
CID 25132160
(S)-2,4-Diamino-N-((R)-1-boron-dihydroxide-pentyl)-butyramide
CID 44403353
(S)-2,4-Diamino-1-(2-boron-dihydroxide-pyrrolidin-1-yl)-butan-1-one
CID 44403361
N-((S)-3-Amino-4-oxo-4-piperidin-1-yl-butyl)-acetamide
CID 10353699
((R)-1-((S)-2-Aminopropanamido)-3-methylbutyl)boronic acid
CID 53362661
[(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid
CID 53362790
Gln-boroAla
CID 25132161
[(1R,2S)-1-(2-aminopropanoylamino)-2-methylbutyl]boronic acid
CID 44300568
(S)-2-Amino-hexanoic acid ((R)-1-boron-dihydroxide-pentyl)-amide
CID 44403336
(S)-2-Amino-N-((R)-1-boron-dihydroxide-pentyl)-3-methyl-butyramide
CID 44403337
(S)-2,3-Diamino-N-((R)-1-boron-dihydroxide-pentyl)-propionamide
CID 44403338
2,5-Diamino-pentanoic acid ((R)-1-boron-dihydroxide-pentyl)-amide
CID 44403354

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2,4-diaminobutanoyl]amino]pentyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2,4-diaminobutanoyl]amino]pentyl]boronic acid (CID 11608317) is [(1R)-1-[[(2S)-2,4-diaminobutanoyl]amino]pentyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2,4-diaminobutanoyl]amino]pentyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2,4-diaminobutanoyl]amino]pentyl]boronic acid is CCCC[C@H](NC(=O)[C@@H](N)CCN)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2,4-diaminobutanoyl]amino]pentyl]boronic acid?
The InChIKey is JAXKDVVQQUKJKR-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H22BN3O3/c1-2-3-4-8(10(15)16)13-9(14)7(12)5-6-11/h7-8,15-16H,2-6,11-12H2,1H3,(H,13,14)/t7-,8-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2,4-diaminobutanoyl]amino]pentyl]boronic acid?
[(1R)-1-[[(2S)-2,4-diaminobutanoyl]amino]pentyl]boronic acid has a molecular weight of 231.10 g/mol, XLogP of -1.65, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2,4-diaminobutanoyl]amino]pentyl]boronic acid is sourced from PubChem (CID 11608317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).