4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid

C15H20N2O5 — CID 119203738

IUPAC4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid
SMILESCCc1ccc(C(=O)NC(C)(C)CCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O5/c1-4-10-5-6-11(9-12(10)17(21)22)14(20)16-15(2,3)8-7-13(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyYAUKMILKEVOQMF-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.53
Rot. Bonds7

About 4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid

4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 119203738) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid
PubChem CID119203738
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid
SMILESCCc1ccc(C(=O)NC(C)(C)CCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O5/c1-4-10-5-6-11(9-12(10)17(21)22)14(20)16-15(2,3)8-7-13(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyYAUKMILKEVOQMF-UHFFFAOYSA-N
XLogP2.53
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.53
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

4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid
CID 119357255
4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921
4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide
CID 75450583
4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide
CID 49416436
4-methyl-4-(naphthalene-2-carbonylamino)pentanoic acid
CID 62041314
4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 62041752
4-[(4-chloro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 112701096
4-ethyl-3-nitrobenzamide
CID 57169483
4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 63660344
4-[[4-(hydroxymethyl)benzoyl]amino]-4-methylpentanoic acid
CID 62041548
4-[(3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 62042184
4-[(3,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62041965

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid (CID 119203738) is 4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid is CCc1ccc(C(=O)NC(C)(C)CCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is YAUKMILKEVOQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-4-10-5-6-11(9-12(10)17(21)22)14(20)16-15(2,3)8-7-13(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid?
4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119203738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).