2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid

C13H16N2O6 — CID 104783302

IUPAC2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1ccc([N+](=O)[O-])cc1OC)C(=O)O
InChIInChI=1S/C13H16N2O6/c1-3-8(13(17)18)7-14-12(16)10-5-4-9(15(19)20)6-11(10)21-2/h4-6,8H,3,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyPUPSQEOSGGLTRW-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.44
Rot. Bonds7

About 2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid

2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid (PubChem CID 104783302) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid
PubChem CID104783302
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1ccc([N+](=O)[O-])cc1OC)C(=O)O
InChIInChI=1S/C13H16N2O6/c1-3-8(13(17)18)7-14-12(16)10-5-4-9(15(19)20)6-11(10)21-2/h4-6,8H,3,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyPUPSQEOSGGLTRW-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
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-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 65219125
N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
CID 113452647
2-[[(2,4-dimethoxybenzoyl)amino]methyl]butanoic acid
CID 65218074
N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide
CID 104784808
N-(2-amino-3-methylbutyl)-2-methoxy-4-nitrobenzamide
CID 104783820
N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide
CID 107157781
N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
CID 104783551
N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide
CID 104783373
2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 106107789
5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 104783294
N-(2-bromoprop-2-enyl)-2-methoxy-4-nitrobenzamide
CID 113465196
N-(2-hydroxypentyl)-2-methoxy-5-nitrobenzamide
CID 115700529

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid (CID 104783302) is 2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid is CCC(CNC(=O)c1ccc([N+](=O)[O-])cc1OC)C(=O)O.
What is the InChIKey of 2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid?
The InChIKey is PUPSQEOSGGLTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-3-8(13(17)18)7-14-12(16)10-5-4-9(15(19)20)6-11(10)21-2/h4-6,8H,3,7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid?
2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 104783302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).