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

C14H18N2O5 — CID 65220242

IUPAC3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
SMILESCc1cccc(C(=O)NCC(C(=O)O)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-8(2)11(14(18)19)7-15-13(17)10-6-4-5-9(3)12(10)16(20)21/h4-6,8,11H,7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyPPLZJPKSMSUIBJ-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.99
Rot. Bonds6

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

3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid (PubChem CID 65220242) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
PubChem CID65220242
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
SMILESCc1cccc(C(=O)NCC(C(=O)O)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-8(2)11(14(18)19)7-15-13(17)10-6-4-5-9(3)12(10)16(20)21/h4-6,8,11H,7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyPPLZJPKSMSUIBJ-UHFFFAOYSA-N
XLogP1.99
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.99
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-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65220216
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
3-methyl-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81478230
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
CID 66108848
3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067020
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-methyl-2-nitrobenzamide
CID 27229559
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid
CID 107095969
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide
CID 78866877
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-nitrobenzamide
CID 18145617

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid (CID 65220242) is 3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid is Cc1cccc(C(=O)NCC(C(=O)O)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid?
The InChIKey is PPLZJPKSMSUIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8(2)11(14(18)19)7-15-13(17)10-6-4-5-9(3)12(10)16(20)21/h4-6,8,11H,7H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid?
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65220242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).