4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid

C15H21N3O5 — CID 175423902

IUPAC4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid
SMILESCNC(=O)c1ccc(NC(CC(=O)O)C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5/c1-15(2,3)12(8-13(19)20)17-10-6-5-9(14(21)16-4)7-11(10)18(22)23/h5-7,12,17H,8H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyLJQNAMVHDQURCV-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.26
Rot. Bonds6

About 4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid

4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid (PubChem CID 175423902) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid
PubChem CID175423902
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid
SMILESCNC(=O)c1ccc(NC(CC(=O)O)C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5/c1-15(2,3)12(8-13(19)20)17-10-6-5-9(14(21)16-4)7-11(10)18(22)23/h5-7,12,17H,8H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyLJQNAMVHDQURCV-UHFFFAOYSA-N
XLogP2.26
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.26
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

3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid
CID 82992665
methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate
CID 156771557
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid
CID 104713080
N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide
CID 71906158
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969779
4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide
CID 115644193

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid?
The IUPAC name of 4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid (CID 175423902) is 4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid is CNC(=O)c1ccc(NC(CC(=O)O)C(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid?
The InChIKey is LJQNAMVHDQURCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-15(2,3)12(8-13(19)20)17-10-6-5-9(14(21)16-4)7-11(10)18(22)23/h5-7,12,17H,8H2,1-4H3,(H,16,21)(H,19,20).
What are the key properties of 4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid?
4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid is sourced from PubChem (CID 175423902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).