3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid

C12H14N2O6 — CID 83767980

IUPAC3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid
SMILESCOc1cc(C(=O)N(C)CCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-13(6-5-11(15)16)12(17)8-3-4-9(14(18)19)10(7-8)20-2/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeySXBMFUVBMGLNIC-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.15
Rot. Bonds6

About 3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid

3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid (PubChem CID 83767980) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid
PubChem CID83767980
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid
SMILESCOc1cc(C(=O)N(C)CCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-13(6-5-11(15)16)12(17)8-3-4-9(14(18)19)10(7-8)20-2/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeySXBMFUVBMGLNIC-UHFFFAOYSA-N
XLogP1.15
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
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-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide
CID 104783349
3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 113452700
3-[(4-fluoro-3-methoxybenzoyl)-methylamino]propanoic acid
CID 81283720
N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide
CID 115621030
N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid
CID 122107803
N-cyano-3-methoxy-4-nitrobenzamide
CID 104783612
3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102702530
1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one
CID 104783510
N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide
CID 84558856

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid (CID 83767980) is 3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid is COc1cc(C(=O)N(C)CCC(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid?
The InChIKey is SXBMFUVBMGLNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-13(6-5-11(15)16)12(17)8-3-4-9(14(18)19)10(7-8)20-2/h3-4,7H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid?
3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 83767980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).