(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid

C11H14N2O5 — CID 83194735

IUPAC(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CN[C@H](C)C(=O)O
InChIInChI=1S/C11H14N2O5/c1-7(11(14)15)12-6-8-5-9(13(16)17)3-4-10(8)18-2/h3-5,7,12H,6H2,1-2H3,(H,14,15)/t7-/m1/s1
InChIKeyGSXNKKJHMXAFLI-SSDOTTSWSA-N
MW254.24 g/mol
LogP1.17
Rot. Bonds6

About (2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid

(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid (PubChem CID 83194735) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is (2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
PubChem CID83194735
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CN[C@H](C)C(=O)O
InChIInChI=1S/C11H14N2O5/c1-7(11(14)15)12-6-8-5-9(13(16)17)3-4-10(8)18-2/h3-5,7,12H,6H2,1-2H3,(H,14,15)/t7-/m1/s1
InChIKeyGSXNKKJHMXAFLI-SSDOTTSWSA-N
XLogP1.17
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.17
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]propanamide
CID 43329475
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
CID 43468781
2-[(2-methoxy-5-nitrophenyl)methylamino]-N-propylpropanamide
CID 60695601
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide
CID 103913981
N-[(2-methoxy-5-nitrophenyl)methyl]pentan-3-amine
CID 43082638
(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 51690896
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid?
The IUPAC name of (2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid (CID 83194735) is (2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid is COc1ccc([N+](=O)[O-])cc1CN[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid?
The InChIKey is GSXNKKJHMXAFLI-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-7(11(14)15)12-6-8-5-9(13(16)17)3-4-10(8)18-2/h3-5,7,12H,6H2,1-2H3,(H,14,15)/t7-/m1/s1.
What are the key properties of (2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid?
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid is sourced from PubChem (CID 83194735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).