2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid

C13H16N2O6 — CID 83767973

IUPAC2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
SMILESCCCC(NC(=O)c1ccc([N+](=O)[O-])c(OC)c1)C(=O)O
InChIInChI=1S/C13H16N2O6/c1-3-4-9(13(17)18)14-12(16)8-5-6-10(15(19)20)11(7-8)21-2/h5-7,9H,3-4H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyMKEAAGRWAYSYHF-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.59
Rot. Bonds7

About 2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid

2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid (PubChem CID 83767973) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
PubChem CID83767973
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
SMILESCCCC(NC(=O)c1ccc([N+](=O)[O-])c(OC)c1)C(=O)O
InChIInChI=1S/C13H16N2O6/c1-3-4-9(13(17)18)14-12(16)8-5-6-10(15(19)20)11(7-8)21-2/h5-7,9H,3-4H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyMKEAAGRWAYSYHF-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid
CID 104783331
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
2-[(3-hydroxy-4-methoxybenzoyl)amino]pentanoic acid
CID 79726159
3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 81084501
2-[(3,5-dimethoxy-4-methylbenzoyl)amino]pentanoic acid
CID 43630471
N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104783705
N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide
CID 106355322
2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 106107728
N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 106183180
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid?
The IUPAC name of 2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid (CID 83767973) is 2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid.
What is the SMILES notation for 2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid?
The canonical SMILES for 2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid is CCCC(NC(=O)c1ccc([N+](=O)[O-])c(OC)c1)C(=O)O.
What is the InChIKey of 2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid?
The InChIKey is MKEAAGRWAYSYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-3-4-9(13(17)18)14-12(16)8-5-6-10(15(19)20)11(7-8)21-2/h5-7,9H,3-4H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid?
2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 83767973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).