2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid

C13H17N3O5 — CID 62822499

IUPAC2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)N(C)C(C)(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-8-5-6-9(7-10(8)16(20)21)14-12(19)15(4)13(2,3)11(17)18/h5-7H,1-4H3,(H,14,19)(H,17,18)
InChIKeyGIPYKAUMEPSBNX-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.23
Rot. Bonds4

About 2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid

2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid (PubChem CID 62822499) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid
PubChem CID62822499
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)N(C)C(C)(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-8-5-6-9(7-10(8)16(20)21)14-12(19)15(4)13(2,3)11(17)18/h5-7H,1-4H3,(H,14,19)(H,17,18)
InChIKeyGIPYKAUMEPSBNX-UHFFFAOYSA-N
XLogP2.23
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.23
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

2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid
CID 55131899
2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid
CID 65266182
1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea
CID 111754156
2-[(3-acetamidophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62820562
2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide
CID 46594715
5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid
CID 43414575
N-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid
CID 64668874
2-(4-chlorophenyl)-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 60528308
2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
CID 62822129
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid (CID 62822499) is 2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid is Cc1ccc(NC(=O)N(C)C(C)(C)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid?
The InChIKey is GIPYKAUMEPSBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8-5-6-9(7-10(8)16(20)21)14-12(19)15(4)13(2,3)11(17)18/h5-7H,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid?
2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 62822499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).