2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid

C14H20N2O5 — CID 64707739

IUPAC2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid
SMILESCNC(C)(CC(C)Oc1cccc(C)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H20N2O5/c1-9-6-5-7-11(12(9)16(19)20)21-10(2)8-14(3,15-4)13(17)18/h5-7,10,15H,8H2,1-4H3,(H,17,18)
InChIKeyYAKPHVNOPSZVFX-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.12
Rot. Bonds7

About 2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid

2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid (PubChem CID 64707739) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid
PubChem CID64707739
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid
SMILESCNC(C)(CC(C)Oc1cccc(C)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H20N2O5/c1-9-6-5-7-11(12(9)16(19)20)21-10(2)8-14(3,15-4)13(17)18/h5-7,10,15H,8H2,1-4H3,(H,17,18)
InChIKeyYAKPHVNOPSZVFX-UHFFFAOYSA-N
XLogP2.12
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-(methylamino)-4-(2-methylphenoxy)pentanoic acid
CID 64706223
(3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid
CID 103547932
ethyl 4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(methylamino)pentanoate
CID 107660538
2-methyl-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 43538095
4-[3-(dimethylamino)phenoxy]-2-methyl-2-(methylamino)pentanoic acid
CID 64708993
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
3-butan-2-yloxy-2-nitrobenzoic acid
CID 115541024
2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 3030918
2-methyl-2-(methylamino)-4-(4-methylsulfonylphenoxy)pentanoic acid
CID 64719577
2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid
CID 64721796
2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
CID 55143182
2-methyl-2-(methylamino)-4-naphthalen-1-yloxypentanamide
CID 64706246

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid (CID 64707739) is 2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid is CNC(C)(CC(C)Oc1cccc(C)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid?
The InChIKey is YAKPHVNOPSZVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9-6-5-7-11(12(9)16(19)20)21-10(2)8-14(3,15-4)13(17)18/h5-7,10,15H,8H2,1-4H3,(H,17,18).
What are the key properties of 2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid?
2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid is sourced from PubChem (CID 64707739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).