4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid

C13H17N3O6 — CID 122092537

IUPAC4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid
SMILESCCOc1ccc([N+](=O)[O-])cc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C13H17N3O6/c1-2-22-11-6-5-9(16(20)21)8-10(11)15-13(19)14-7-3-4-12(17)18/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyABQIXYOXLWDBEY-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.98
Rot. Bonds8

About 4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid

4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid (PubChem CID 122092537) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is 4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid
PubChem CID122092537
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid
SMILESCCOc1ccc([N+](=O)[O-])cc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C13H17N3O6/c1-2-22-11-6-5-9(16(20)21)8-10(11)15-13(19)14-7-3-4-12(17)18/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyABQIXYOXLWDBEY-UHFFFAOYSA-N
XLogP1.98
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.98
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'}

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Related Compounds

4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid
CID 122073503
4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid
CID 122079209
1-[(2-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108877389
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108890892
3-[(2-ethoxy-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 122079532
3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122092535
1-butyl-3-(2,5-diethoxyphenyl)urea
CID 115569945
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 47031754
N-(5-nitro-2-propoxyphenyl)decanamide
CID 23276615
2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 66165701

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid (CID 122092537) is 4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid is CCOc1ccc([N+](=O)[O-])cc1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid?
The InChIKey is ABQIXYOXLWDBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6/c1-2-22-11-6-5-9(16(20)21)8-10(11)15-13(19)14-7-3-4-12(17)18/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid?
4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid has a molecular weight of 311.29 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122092537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).