2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid

C13H17BrN2O5 — CID 106807206

IUPAC2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid
SMILESCCC(N)(CCCOc1cc(Br)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17BrN2O5/c1-2-13(15,12(17)18)4-3-5-21-11-7-9(14)6-10(8-11)16(19)20/h6-8H,2-5,15H2,1H3,(H,17,18)
InChIKeyCMNPLOWKJYJINA-UHFFFAOYSA-N
MW361.19 g/mol
LogP2.71
Rot. Bonds8

About 2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid

2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid (PubChem CID 106807206) has the molecular formula C13H17BrN2O5 and a molecular weight of 361.19 g/mol. Its IUPAC name is 2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid.

Molecular Properties

Compound Name2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid
PubChem CID106807206
Molecular FormulaC13H17BrN2O5
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Name2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid
SMILESCCC(N)(CCCOc1cc(Br)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17BrN2O5/c1-2-13(15,12(17)18)4-3-5-21-11-7-9(14)6-10(8-11)16(19)20/h6-8H,2-5,15H2,1H3,(H,17,18)
InChIKeyCMNPLOWKJYJINA-UHFFFAOYSA-N
XLogP2.71
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-bromo-5-nitrophenoxy)-2-methylhexanamide
CID 103589421
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 103589419
2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid
CID 106807160
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
CID 103589603
1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
CID 103588512
methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
CID 103589399
(Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 103588428
4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 103588643
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid?
The IUPAC name of 2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid (CID 106807206) is 2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid.
What is the SMILES notation for 2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid?
The canonical SMILES for 2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid is CCC(N)(CCCOc1cc(Br)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid?
The InChIKey is CMNPLOWKJYJINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5/c1-2-13(15,12(17)18)4-3-5-21-11-7-9(14)6-10(8-11)16(19)20/h6-8H,2-5,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid?
2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid has a molecular weight of 361.19 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid is sourced from PubChem (CID 106807206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).