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

C14H18N2O5 — CID 65223308

IUPAC2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)c1ccc([N+](=O)[O-])c(C)c1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-3-4-11(14(18)19)8-15-13(17)10-5-6-12(16(20)21)9(2)7-10/h5-7,11H,3-4,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyOEKYBLSYJFIXKW-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.13
Rot. Bonds7

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

2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid (PubChem CID 65223308) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid
PubChem CID65223308
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)c1ccc([N+](=O)[O-])c(C)c1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-3-4-11(14(18)19)8-15-13(17)10-5-6-12(16(20)21)9(2)7-10/h5-7,11H,3-4,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyOEKYBLSYJFIXKW-UHFFFAOYSA-N
XLogP2.13
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.13
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

N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide
CID 96525519
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65218323
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
N-heptan-2-yl-3-methyl-4-nitrobenzamide
CID 3452244
N-[3-(diethylamino)propyl]-3-methyl-4-nitrobenzamide
CID 2163235
3-methyl-4-nitro-N-octan-2-ylbenzamide
CID 43020760
2-[(1H-indole-5-carbonylamino)methyl]pentanoic acid
CID 65223413
N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide
CID 106117843

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid?
The IUPAC name of 2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid (CID 65223308) is 2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid is CCCC(CNC(=O)c1ccc([N+](=O)[O-])c(C)c1)C(=O)O.
What is the InChIKey of 2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid?
The InChIKey is OEKYBLSYJFIXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-3-4-11(14(18)19)8-15-13(17)10-5-6-12(16(20)21)9(2)7-10/h5-7,11H,3-4,8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid?
2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 65223308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).