3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid

C12H14N2O7 — CID 81395438

IUPAC3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid
SMILESCOCC(NC(=O)c1c(OC)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H14N2O7/c1-20-6-7(12(16)17)13-11(15)10-8(14(18)19)4-3-5-9(10)21-2/h3-5,7H,6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyHIMOASLANXULCE-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.43
Rot. Bonds7

About 3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid

3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid (PubChem CID 81395438) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid
PubChem CID81395438
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid
SMILESCOCC(NC(=O)c1c(OC)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H14N2O7/c1-20-6-7(12(16)17)13-11(15)10-8(14(18)19)4-3-5-9(10)21-2/h3-5,7H,6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyHIMOASLANXULCE-UHFFFAOYSA-N
XLogP0.43
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(1,3-dihydroxypropan-2-yl)-2-methoxy-6-nitrobenzamide
CID 81414526
3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 81084501
N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-nitrobenzamide
CID 81413714
(2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid
CID 107834695
N-[(2R)-2-hydroxypropyl]-2-methoxy-6-nitrobenzamide
CID 83058004
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid
CID 81077361
2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185
N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide
CID 106184128
2-methoxy-6-nitro-N-prop-2-enylbenzamide
CID 81420346
4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid
CID 120702454
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid (CID 81395438) is 3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid is COCC(NC(=O)c1c(OC)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid?
The InChIKey is HIMOASLANXULCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7/c1-20-6-7(12(16)17)13-11(15)10-8(14(18)19)4-3-5-9(10)21-2/h3-5,7H,6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid?
3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid has a molecular weight of 298.25 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 81395438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).