3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid

C13H16N2O6 — CID 103152628

IUPAC3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid
SMILESCOC(CNC(=O)c1cc(C)cc([N+](=O)[O-])c1)CC(=O)O
InChIInChI=1S/C13H16N2O6/c1-8-3-9(5-10(4-8)15(19)20)13(18)14-7-11(21-2)6-12(16)17/h3-5,11H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyPBANOHKNDDRTMP-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.12
Rot. Bonds7

About 3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid

3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid (PubChem CID 103152628) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid
PubChem CID103152628
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid
SMILESCOC(CNC(=O)c1cc(C)cc([N+](=O)[O-])c1)CC(=O)O
InChIInChI=1S/C13H16N2O6/c1-8-3-9(5-10(4-8)15(19)20)13(18)14-7-11(21-2)6-12(16)17/h3-5,11H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyPBANOHKNDDRTMP-UHFFFAOYSA-N
XLogP1.12
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.12
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'}

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Related Compounds

N-(2-cyclopentyl-2-hydroxyethyl)-3-methyl-5-nitrobenzamide
CID 111425871
7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
CID 119350687
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide
CID 111697440
4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid
CID 103152653
4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103157092
4-[(4-bromo-3-methylbenzoyl)amino]-3-methoxybutanoic acid
CID 103152378
1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120690136
N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide
CID 106156824
2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 115736036
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid (CID 103152628) is 3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid is COC(CNC(=O)c1cc(C)cc([N+](=O)[O-])c1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid?
The InChIKey is PBANOHKNDDRTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-8-3-9(5-10(4-8)15(19)20)13(18)14-7-11(21-2)6-12(16)17/h3-5,11H,6-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid?
3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 103152628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).