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

C14H18N2O5 — CID 81067020

IUPAC3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)c1cccc(C)c1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C14H18N2O5/c1-3-10(7-12(17)18)8-15-14(19)11-6-4-5-9(2)13(11)16(20)21/h4-6,10H,3,7-8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQJEYIMITWQZRRO-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.13
Rot. Bonds7

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

3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid (PubChem CID 81067020) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid
PubChem CID81067020
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)c1cccc(C)c1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C14H18N2O5/c1-3-10(7-12(17)18)8-15-14(19)11-6-4-5-9(2)13(11)16(20)21/h4-6,10H,3,7-8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQJEYIMITWQZRRO-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

3-[[(2-methylbenzoyl)amino]methyl]pentanoic acid
CID 81065631
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
3-methyl-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81478230
N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-methyl-2-nitrobenzamide
CID 27229559
3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide
CID 43064781
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
CID 66108848
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-nitrobenzamide
CID 18145617
N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide
CID 61118874
3-[[(2-iodobenzoyl)amino]methyl]pentanoic acid
CID 81065530

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid?
The IUPAC name of 3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid (CID 81067020) is 3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid is CCC(CNC(=O)c1cccc(C)c1[N+](=O)[O-])CC(=O)O.
What is the InChIKey of 3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid?
The InChIKey is QJEYIMITWQZRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-3-10(7-12(17)18)8-15-14(19)11-6-4-5-9(2)13(11)16(20)21/h4-6,10H,3,7-8H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid?
3-[[(3-methyl-2-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 3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 81067020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).