(1-amino-4-methoxy-4-oxobutyl)boronic acid

C5H12BNO4 — CID 18509192

IUPAC(1-amino-4-methoxy-4-oxobutyl)boronic acid
SMILESCOC(=O)CCC(N)B(O)O
InChIInChI=1S/C5H12BNO4/c1-11-5(8)3-2-4(7)6(9)10/h4,9-10H,2-3,7H2,1H3
InChIKeyCHJGGLTXOTVQIO-UHFFFAOYSA-N
MW160.97 g/mol
LogP-1.72
Rot. Bonds4

About (1-amino-4-methoxy-4-oxobutyl)boronic acid

(1-amino-4-methoxy-4-oxobutyl)boronic acid (PubChem CID 18509192) has the molecular formula C5H12BNO4 and a molecular weight of 160.97 g/mol. Its IUPAC name is (1-amino-4-methoxy-4-oxobutyl)boronic acid.

Molecular Properties

Compound Name(1-amino-4-methoxy-4-oxobutyl)boronic acid
PubChem CID18509192
Molecular FormulaC5H12BNO4
Molecular Weight160.97 g/mol
Exact Mass161.09
IUPAC Name(1-amino-4-methoxy-4-oxobutyl)boronic acid
SMILESCOC(=O)CCC(N)B(O)O
InChIInChI=1S/C5H12BNO4/c1-11-5(8)3-2-4(7)6(9)10/h4,9-10H,2-3,7H2,1H3
InChIKeyCHJGGLTXOTVQIO-UHFFFAOYSA-N
XLogP-1.72
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.97
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
methyl 4-amino-4-bromobutanoate
CID 175158187
methyl (4R)-4-aminohex-5-ynoate
CID 88718815
methyl (4S)-4-amino-5-oxohexanoate
CID 91096561
methyl (4S)-4-aminohexanoate
CID 130019319
dimethyl 4-methylheptanedioate
CID 521222
methyl 4-amino-5,5-difluoropentanoate;hydrochloride
CID 105455860
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
methyl 4-amino-6-methylheptanoate;hydrochloride
CID 87306139
methyl (4R)-4-amino-4-cyclopropylbutanoate
CID 169118998
methyl 4-amino-5-formyloxypentanoate
CID 58299455
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267

Frequently Asked Questions

What is the IUPAC name of (1-amino-4-methoxy-4-oxobutyl)boronic acid?
The IUPAC name of (1-amino-4-methoxy-4-oxobutyl)boronic acid (CID 18509192) is (1-amino-4-methoxy-4-oxobutyl)boronic acid.
What is the SMILES notation for (1-amino-4-methoxy-4-oxobutyl)boronic acid?
The canonical SMILES for (1-amino-4-methoxy-4-oxobutyl)boronic acid is COC(=O)CCC(N)B(O)O.
What is the InChIKey of (1-amino-4-methoxy-4-oxobutyl)boronic acid?
The InChIKey is CHJGGLTXOTVQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BNO4/c1-11-5(8)3-2-4(7)6(9)10/h4,9-10H,2-3,7H2,1H3.
What are the key properties of (1-amino-4-methoxy-4-oxobutyl)boronic acid?
(1-amino-4-methoxy-4-oxobutyl)boronic acid has a molecular weight of 160.97 g/mol, XLogP of -1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-4-methoxy-4-oxobutyl)boronic acid is sourced from PubChem (CID 18509192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).