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

C13H16N2O6 — CID 81085680

IUPAC5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid
SMILESCOCCCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C13H16N2O6/c1-21-8-2-3-11(13(17)18)14-12(16)9-4-6-10(7-5-9)15(19)20/h4-7,11H,2-3,8H2,1H3,(H,14,16)(H,17,18)
InChIKeyUSSSQKMSOBHSIK-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.20
Rot. Bonds8

About 5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid

5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid (PubChem CID 81085680) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid
PubChem CID81085680
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid
SMILESCOCCCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C13H16N2O6/c1-21-8-2-3-11(13(17)18)14-12(16)9-4-6-10(7-5-9)15(19)20/h4-7,11H,2-3,8H2,1H3,(H,14,16)(H,17,18)
InChIKeyUSSSQKMSOBHSIK-UHFFFAOYSA-N
XLogP1.20
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
2-[(4-ethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077077
5-methoxy-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 81085643
4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 108755125
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid
CID 81084211
5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 81076568
2-[(3,4-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077142
(2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
CID 11281255
2-[(3-hydroxy-4-methylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076917

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid?
The IUPAC name of 5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid (CID 81085680) is 5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid.
What is the SMILES notation for 5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid?
The canonical SMILES for 5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid is COCCCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid?
The InChIKey is USSSQKMSOBHSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-21-8-2-3-11(13(17)18)14-12(16)9-4-6-10(7-5-9)15(19)20/h4-7,11H,2-3,8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid?
5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 81085680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).