2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid

C13H16N2O5 — CID 65218323

IUPAC2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H16N2O5/c1-2-5-9(13(17)18)8-14-12(16)10-6-3-4-7-11(10)15(19)20/h3-4,6-7,9H,2,5,8H2,1H3,(H,14,16)(H,17,18)
InChIKeyRTOMDWORCKUENZ-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.83
Rot. Bonds7

About 2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid

2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid (PubChem CID 65218323) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid
PubChem CID65218323
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H16N2O5/c1-2-5-9(13(17)18)8-14-12(16)10-6-3-4-7-11(10)15(19)20/h3-4,6-7,9H,2,5,8H2,1H3,(H,14,16)(H,17,18)
InChIKeyRTOMDWORCKUENZ-UHFFFAOYSA-N
XLogP1.83
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65223308
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
2-[[(2,3-dichlorobenzoyl)amino]methyl]pentanoic acid
CID 65218826
2-[[(2-methylbenzoyl)amino]methyl]butanoic acid
CID 65220541
N-(2-amino-2-phenylethyl)-2-nitrobenzamide
CID 63120393
N-(2-bromo-2-phenylethyl)-2-nitrobenzamide
CID 114308249
2-[[(2-oxo-1H-pyridine-3-carbonyl)amino]methyl]pentanoic acid
CID 65219302
N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide
CID 64540819
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid?
The IUPAC name of 2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid (CID 65218323) is 2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid is CCCC(CNC(=O)c1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid?
The InChIKey is RTOMDWORCKUENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-2-5-9(13(17)18)8-14-12(16)10-6-3-4-7-11(10)15(19)20/h3-4,6-7,9H,2,5,8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid?
2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 65218323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).