2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid

C14H21BN2O7 — CID 46849887

IUPAC2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCOc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H21BN2O7/c16-14(13(18)19,6-1-2-8-15(20)21)7-9-24-12-5-3-4-11(10-12)17(22)23/h3-5,10,20-21H,1-2,6-9,16H2,(H,18,19)
InChIKeyDGPBACWVFHBCDY-UHFFFAOYSA-N
MW340.14 g/mol
LogP0.79
Rot. Bonds11

About 2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid

2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid (PubChem CID 46849887) has the molecular formula C14H21BN2O7 and a molecular weight of 340.14 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid
PubChem CID46849887
Molecular FormulaC14H21BN2O7
Molecular Weight340.14 g/mol
Exact Mass340.14
IUPAC Name2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCOc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H21BN2O7/c16-14(13(18)19,6-1-2-8-15(20)21)7-9-24-12-5-3-4-11(10-12)17(22)23/h3-5,10,20-21H,1-2,6-9,16H2,(H,18,19)
InChIKeyDGPBACWVFHBCDY-UHFFFAOYSA-N
XLogP0.79
TPSA156.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid
CID 46850231
2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride
CID 66832770
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid
CID 67675953
2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid
CID 106807206
4-(3-nitrophenoxy)butan-2-one
CID 60693072
2,2-dimethyl-6-(3-nitrophenoxy)hexanimidamide
CID 106712403
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-octoxybenzene
CID 3442932
3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid
CID 19091760
2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid
CID 106807160

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid (CID 46849887) is 2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid is NC(CCCCB(O)O)(CCOc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid?
The InChIKey is DGPBACWVFHBCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN2O7/c16-14(13(18)19,6-1-2-8-15(20)21)7-9-24-12-5-3-4-11(10-12)17(22)23/h3-5,10,20-21H,1-2,6-9,16H2,(H,18,19).
What are the key properties of 2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid?
2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid has a molecular weight of 340.14 g/mol, XLogP of 0.79, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid is sourced from PubChem (CID 46849887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).