3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid

C14H19N3O5 — CID 119169891

IUPAC3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid
SMILESCC(C)C(NC(=O)CCNc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H19N3O5/c1-9(2)13(14(19)20)16-12(18)7-8-15-10-5-3-4-6-11(10)17(21)22/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyJPLXKTRCHUFYJG-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.62
Rot. Bonds8

About 3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid

3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid (PubChem CID 119169891) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid
PubChem CID119169891
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid
SMILESCC(C)C(NC(=O)CCNc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H19N3O5/c1-9(2)13(14(19)20)16-12(18)7-8-15-10-5-3-4-6-11(10)17(21)22/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyJPLXKTRCHUFYJG-UHFFFAOYSA-N
XLogP1.62
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1-amino-4-methylpentan-2-yl)-3-(2-nitroanilino)propanamide
CID 119586024
2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid
CID 119213261
(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 9278465
1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 25359858
N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide
CID 42033141
N-benzyl-3-(2-nitroanilino)-N-propan-2-ylpropanamide
CID 24628021
(2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide
CID 10428137
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 34200440
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide
CID 16962798
2-methylidene-4-(2-nitroanilino)butanoic acid
CID 23139707

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid (CID 119169891) is 3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid is CC(C)C(NC(=O)CCNc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid?
The InChIKey is JPLXKTRCHUFYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-9(2)13(14(19)20)16-12(18)7-8-15-10-5-3-4-6-11(10)17(21)22/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid?
3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid has a molecular weight of 309.32 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid is sourced from PubChem (CID 119169891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).