2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid

C16H24N4O5 — CID 122003243

IUPAC2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid
SMILESCc1ccc(NCCCNC(=O)N(C)CC(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H24N4O5/c1-11-5-6-13(14(9-11)20(24)25)17-7-4-8-18-16(23)19(3)10-12(2)15(21)22/h5-6,9,12,17H,4,7-8,10H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyOYRFUXLXTIRVQV-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.07
Rot. Bonds9

About 2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid (PubChem CID 122003243) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid
PubChem CID122003243
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Name2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid
SMILESCc1ccc(NCCCNC(=O)N(C)CC(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H24N4O5/c1-11-5-6-13(14(9-11)20(24)25)17-7-4-8-18-16(23)19(3)10-12(2)15(21)22/h5-6,9,12,17H,4,7-8,10H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyOYRFUXLXTIRVQV-UHFFFAOYSA-N
XLogP2.07
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride
CID 119799103
2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride
CID 119332473
2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride
CID 119332475
5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
CID 113440736
2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid
CID 122120328
4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline
CID 133382011
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82989398
3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003314
N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119332467

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid (CID 122003243) is 2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid is Cc1ccc(NCCCNC(=O)N(C)CC(C)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid?
The InChIKey is OYRFUXLXTIRVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5/c1-11-5-6-13(14(9-11)20(24)25)17-7-4-8-18-16(23)19(3)10-12(2)15(21)22/h5-6,9,12,17H,4,7-8,10H2,1-3H3,(H,18,23)(H,21,22).
What are the key properties of 2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122003243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).