2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid

C13H18N2O5 — CID 43468781

IUPAC2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CNC(C(=O)O)C(C)C
InChIInChI=1S/C13H18N2O5/c1-8(2)12(13(16)17)14-7-9-6-10(15(18)19)4-5-11(9)20-3/h4-6,8,12,14H,7H2,1-3H3,(H,16,17)
InChIKeyUXCLTROMANSSJI-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.80
Rot. Bonds7

About 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid

2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid (PubChem CID 43468781) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
PubChem CID43468781
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CNC(C(=O)O)C(C)C
InChIInChI=1S/C13H18N2O5/c1-8(2)12(13(16)17)14-7-9-6-10(15(18)19)4-5-11(9)20-3/h4-6,8,12,14H,7H2,1-3H3,(H,16,17)
InChIKeyUXCLTROMANSSJI-UHFFFAOYSA-N
XLogP1.80
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.80
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'}

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Related Compounds

2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide
CID 103913981
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
CID 83194735
2-[(2-methoxy-5-nitrophenyl)methylamino]propanamide
CID 43329475
N-[(2-methoxy-5-nitrophenyl)methyl]pentan-3-amine
CID 43082638
2-[(2-methoxy-5-nitrophenyl)methylamino]-N-propylpropanamide
CID 60695601
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
N-[(2-methoxy-5-nitrophenyl)methyl]hexan-2-amine
CID 62200224
N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine
CID 60677362
2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 43247131
1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82714383
2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid
CID 43247127

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid (CID 43468781) is 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid is COc1ccc([N+](=O)[O-])cc1CNC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is UXCLTROMANSSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8(2)12(13(16)17)14-7-9-6-10(15(18)19)4-5-11(9)20-3/h4-6,8,12,14H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid?
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43468781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).