2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid

C14H20N2O5 — CID 106807160

IUPAC2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid
SMILESCCC(N)(CCCOc1ccc([N+](=O)[O-])cc1C)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-3-14(15,13(17)18)7-4-8-21-12-6-5-11(16(19)20)9-10(12)2/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,17,18)
InChIKeyGKKGZZAWEXPNAT-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.25
Rot. Bonds8

About 2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid

2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid (PubChem CID 106807160) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid.

Molecular Properties

Compound Name2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid
PubChem CID106807160
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid
SMILESCCC(N)(CCCOc1ccc([N+](=O)[O-])cc1C)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-3-14(15,13(17)18)7-4-8-21-12-6-5-11(16(19)20)9-10(12)2/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,17,18)
InChIKeyGKKGZZAWEXPNAT-UHFFFAOYSA-N
XLogP2.25
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.25
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-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile
CID 113369585
2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid
CID 106807206
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
2-methyl-4-nitro-1-pent-4-ynoxybenzene
CID 115871124
ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate
CID 112705133
2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene
CID 103907603
N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine
CID 62348383
N-tert-butyl-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406582
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
2-amino-2-ethyl-N-(2-methoxy-5-nitrophenyl)butanamide
CID 79809415
4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65248150

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid?
The IUPAC name of 2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid (CID 106807160) is 2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid.
What is the SMILES notation for 2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid?
The canonical SMILES for 2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid is CCC(N)(CCCOc1ccc([N+](=O)[O-])cc1C)C(=O)O.
What is the InChIKey of 2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid?
The InChIKey is GKKGZZAWEXPNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-14(15,13(17)18)7-4-8-21-12-6-5-11(16(19)20)9-10(12)2/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid?
2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid is sourced from PubChem (CID 106807160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).