3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid

C14H19N3O6 — CID 122092535

IUPAC3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCOc1ccc([N+](=O)[O-])cc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C14H19N3O6/c1-4-23-12-6-5-10(17(21)22)7-11(12)15-14(20)16(3)8-9(2)13(18)19/h5-7,9H,4,8H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyAZPRGPUYUHMMAJ-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.18
Rot. Bonds7

About 3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122092535) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122092535
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCOc1ccc([N+](=O)[O-])cc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C14H19N3O6/c1-4-23-12-6-5-10(17(21)22)7-11(12)15-14(20)16(3)8-9(2)13(18)19/h5-7,9H,4,8H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyAZPRGPUYUHMMAJ-UHFFFAOYSA-N
XLogP2.18
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
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-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122086227
4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid
CID 122092537
2-(2-ethoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 131861616
1-ethyl-1-methyl-3-(2-methyl-5-nitrophenyl)urea
CID 113229838
1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea
CID 107745893
1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea
CID 55694053
N-[2-[2-(dimethylamino)ethoxy]-5-nitrophenyl]acetamide
CID 166477963
2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid
CID 122090530
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122002239
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227998
1-[(2-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108877389

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122092535) is 3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid is CCOc1ccc([N+](=O)[O-])cc1NC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is AZPRGPUYUHMMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-4-23-12-6-5-10(17(21)22)7-11(12)15-14(20)16(3)8-9(2)13(18)19/h5-7,9H,4,8H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122092535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).